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/siRNA_1_cd163_human-036467ed/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_cd163_human-036467ed/inputs/seq.fa: 2 curr_seq: _UUCAAGUAGCACCAUUCUGAG_ curr_seq: _CAGAAUGGUGCUACUUGAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAAGUAGCACCAUUCUGAG chainId: B, chainSeq: CAGAAUGGUGCUACUUGAAGA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_cd163_human-036467ed/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_cd163_human-036467ed/inputs/seq.fa: 2 curr_seq: _UUCAAGUAGCACCAUUCUGAG_ curr_seq: _CAGAAUGGUGCUACUUGAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAAGUAGCACCAUUCUGAG chainId: B, chainSeq: CAGAAUGGUGCUACUUGAAGA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_cd163_human-036467ed/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_cd163_human-036467ed/inputs/seq.fa: 2 curr_seq: _UUCAAGUAGCACCAUUCUGAG_ curr_seq: _CAGAAUGGUGCUACUUGAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAAGUAGCACCAUUCUGAG chainId: B, chainSeq: CAGAAUGGUGCUACUUGAAGA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_cd163_human-036467ed/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_cd163_human-036467ed/inputs/seq.fa: 2 curr_seq: _UUCAAGUAGCACCAUUCUGAG_ curr_seq: _CAGAAUGGUGCUACUUGAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAAGUAGCACCAUUCUGAG chainId: B, chainSeq: CAGAAUGGUGCUACUUGAAGA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_cd163_human-036467ed/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_cd163_human-036467ed/inputs/seq.fa: 2 curr_seq: _UUCAAGUAGCACCAUUCUGAG_ curr_seq: _CAGAAUGGUGCUACUUGAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAAGUAGCACCAUUCUGAG chainId: B, chainSeq: CAGAAUGGUGCUACUUGAAGA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_cd163_human-036467ed/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_cd163_human-036467ed/inputs/seq.fa: 2 curr_seq: _UUCAAGUAGCACCAUUCUGAG_ curr_seq: _CAGAAUGGUGCUACUUGAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAAGUAGCACCAUUCUGAG chainId: B, chainSeq: CAGAAUGGUGCUACUUGAAGA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_cd163_human-036467ed/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_cd163_human-036467ed/inputs/seq.fa: 2 curr_seq: _UUCAAGUAGCACCAUUCUGAG_ curr_seq: _CAGAAUGGUGCUACUUGAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAAGUAGCACCAUUCUGAG chainId: B, chainSeq: CAGAAUGGUGCUACUUGAAGA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_cd163_human-036467ed/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_cd163_human-036467ed/inputs/seq.fa: 2 curr_seq: _UUCAAGUAGCACCAUUCUGAG_ curr_seq: _CAGAAUGGUGCUACUUGAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAAGUAGCACCAUUCUGAG chainId: B, chainSeq: CAGAAUGGUGCUACUUGAAGA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_cd163_human-036467ed/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_cd163_human-036467ed/inputs/seq.fa: 2 curr_seq: _UUCAAGUAGCACCAUUCUGAG_ curr_seq: _CAGAAUGGUGCUACUUGAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAAGUAGCACCAUUCUGAG chainId: B, chainSeq: CAGAAUGGUGCUACUUGAAGA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_cd163_human-036467ed/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_cd163_human-036467ed/inputs/seq.fa: 2 curr_seq: _UUCAAGUAGCACCAUUCUGAG_ curr_seq: _CAGAAUGGUGCUACUUGAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAAGUAGCACCAUUCUGAG chainId: B, chainSeq: CAGAAUGGUGCUACUUGAAGA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: -102.118115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.118115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.118115 (E_RNA) where: Base-Base interactions energy: -2.295 where: short stacking energy: -2.295 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 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: 64.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -102.118115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.118115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.118115 (E_RNA) where: Base-Base interactions energy: -2.295 where: short stacking energy: -2.295 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 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: 64.447 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -102.118115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.118115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.118115 (E_RNA) where: Base-Base interactions energy: -2.295 where: short stacking energy: -2.295 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 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: 64.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -102.118115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.118115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.118115 (E_RNA) where: Base-Base interactions energy: -2.295 where: short stacking energy: -2.295 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 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: 64.447 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -102.118115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.118115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.118115 (E_RNA) where: Base-Base interactions energy: -2.295 where: short stacking energy: -2.295 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 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: 64.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -102.118115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.118115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.118115 (E_RNA) where: Base-Base interactions energy: -2.295 where: short stacking energy: -2.295 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 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: 64.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -102.118115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.118115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.118115 (E_RNA) where: Base-Base interactions energy: -2.295 where: short stacking energy: -2.295 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 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: 64.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -102.118115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.118115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.118115 (E_RNA) where: Base-Base interactions energy: -2.295 where: short stacking energy: -2.295 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 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: 64.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -102.118115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.118115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.118115 (E_RNA) where: Base-Base interactions energy: -2.295 where: short stacking energy: -2.295 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 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: 64.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -102.118115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.118115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.118115 (E_RNA) where: Base-Base interactions energy: -2.295 where: short stacking energy: -2.295 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 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: 64.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -245.026840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.026840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.026840 (E_RNA) where: Base-Base interactions energy: -121.616 where: short stacking energy: -99.884 Base-Backbone interact. energy: -0.219 local terms energy: -123.191157 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -23.034 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -204.064459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.064459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.064459 (E_RNA) where: Base-Base interactions energy: -75.201 where: short stacking energy: -74.210 Base-Backbone interact. energy: -0.173 local terms energy: -128.690175 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -212.321536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.321536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.321536 (E_RNA) where: Base-Base interactions energy: -88.563 where: short stacking energy: -74.829 Base-Backbone interact. energy: -0.131 local terms energy: -123.627907 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -19.174 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -193.079580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.079580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.079580 (E_RNA) where: Base-Base interactions energy: -91.210 where: short stacking energy: -83.134 Base-Backbone interact. energy: 0.556 local terms energy: -103.332286 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -193.290725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.290725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.290725 (E_RNA) where: Base-Base interactions energy: -77.724 where: short stacking energy: -69.196 Base-Backbone interact. energy: -0.252 local terms energy: -115.530360 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -187.613455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.613455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.613455 (E_RNA) where: Base-Base interactions energy: -90.737 where: short stacking energy: -67.283 Base-Backbone interact. energy: 1.555 local terms energy: -99.015658 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -147.601147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.601147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.601147 (E_RNA) where: Base-Base interactions energy: -44.642 where: short stacking energy: -38.797 Base-Backbone interact. energy: -0.089 local terms energy: -103.694147 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -154.099295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.099295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.099295 (E_RNA) where: Base-Base interactions energy: -58.739 where: short stacking energy: -51.514 Base-Backbone interact. energy: -0.095 local terms energy: -96.621605 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -141.919287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.919287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.919287 (E_RNA) where: Base-Base interactions energy: -53.835 where: short stacking energy: -54.230 Base-Backbone interact. energy: -0.476 local terms energy: -87.864215 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -9.812 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: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -137.325907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.325907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.325907 (E_RNA) where: Base-Base interactions energy: -49.119 where: short stacking energy: -44.670 Base-Backbone interact. energy: -0.243 local terms energy: -88.671176 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -18.211 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: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -247.505318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.505318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.505318 (E_RNA) where: Base-Base interactions energy: -127.302 where: short stacking energy: -88.562 Base-Backbone interact. energy: -0.263 local terms energy: -119.940015 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -19.646 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -221.004807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.004807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.004807 (E_RNA) where: Base-Base interactions energy: -92.570 where: short stacking energy: -82.572 Base-Backbone interact. energy: -0.752 local terms energy: -127.682786 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -215.620439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.620439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.620439 (E_RNA) where: Base-Base interactions energy: -110.863 where: short stacking energy: -70.073 Base-Backbone interact. energy: -0.090 local terms energy: -104.667241 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -6.125 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -187.506734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.506734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.506734 (E_RNA) where: Base-Base interactions energy: -83.731 where: short stacking energy: -73.481 Base-Backbone interact. energy: 1.001 local terms energy: -104.776256 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -178.020025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.020025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.020025 (E_RNA) where: Base-Base interactions energy: -66.974 where: short stacking energy: -60.069 Base-Backbone interact. energy: -0.158 local terms energy: -110.887977 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -11.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -179.420991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.420991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.420991 (E_RNA) where: Base-Base interactions energy: -82.264 where: short stacking energy: -66.630 Base-Backbone interact. energy: -0.357 local terms energy: -96.800024 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -9.604 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: 3 Temperature: 1.200000 Total energy: -161.774937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.774937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.774937 (E_RNA) where: Base-Base interactions energy: -74.298 where: short stacking energy: -43.006 Base-Backbone interact. energy: -0.814 local terms energy: -86.663367 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -180.176281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.176281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.176281 (E_RNA) where: Base-Base interactions energy: -83.948 where: short stacking energy: -57.998 Base-Backbone interact. energy: 4.289 local terms energy: -100.517504 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -2.203 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -153.530787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.530787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.530787 (E_RNA) where: Base-Base interactions energy: -85.865 where: short stacking energy: -34.568 Base-Backbone interact. energy: -0.572 local terms energy: -67.093812 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -2.132 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -129.770733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.770733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.770733 (E_RNA) where: Base-Base interactions energy: -47.852 where: short stacking energy: -34.145 Base-Backbone interact. energy: -0.329 local terms energy: -81.589860 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: 2.884 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -253.543485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.543485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.543485 (E_RNA) where: Base-Base interactions energy: -125.032 where: short stacking energy: -77.201 Base-Backbone interact. energy: -0.321 local terms energy: -128.190493 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -239.042511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.042511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.042511 (E_RNA) where: Base-Base interactions energy: -125.010 where: short stacking energy: -78.324 Base-Backbone interact. energy: 0.654 local terms energy: -114.686610 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -18.269 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: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -249.375023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.375023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.375023 (E_RNA) where: Base-Base interactions energy: -162.197 where: short stacking energy: -79.684 Base-Backbone interact. energy: -1.658 local terms energy: -86.024993 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -4.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -214.054394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.054394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.054394 (E_RNA) where: Base-Base interactions energy: -101.404 where: short stacking energy: -56.566 Base-Backbone interact. energy: -0.194 local terms energy: -112.456973 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -24.478 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -205.416823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.416823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.416823 (E_RNA) where: Base-Base interactions energy: -96.593 where: short stacking energy: -72.526 Base-Backbone interact. energy: -0.145 local terms energy: -108.678067 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -17.325 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -202.499156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.499156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.499156 (E_RNA) where: Base-Base interactions energy: -105.570 where: short stacking energy: -77.399 Base-Backbone interact. energy: -0.039 local terms energy: -96.890645 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -197.251893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.251893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.251893 (E_RNA) where: Base-Base interactions energy: -93.717 where: short stacking energy: -55.077 Base-Backbone interact. energy: -0.173 local terms energy: -103.361871 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -14.018 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -159.741427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.741427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.741427 (E_RNA) where: Base-Base interactions energy: -69.948 where: short stacking energy: -37.491 Base-Backbone interact. energy: 0.962 local terms energy: -90.756070 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -5.836 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -159.410692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.410692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.410692 (E_RNA) where: Base-Base interactions energy: -75.436 where: short stacking energy: -35.695 Base-Backbone interact. energy: -0.305 local terms energy: -83.670236 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: 3.172 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -126.879944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.879944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.879944 (E_RNA) where: Base-Base interactions energy: -47.088 where: short stacking energy: -19.779 Base-Backbone interact. energy: -0.360 local terms energy: -79.835541 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: 6.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -269.588956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.588956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.588956 (E_RNA) where: Base-Base interactions energy: -143.911 where: short stacking energy: -90.704 Base-Backbone interact. energy: -0.412 local terms energy: -125.266188 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -289.067450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.067450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.067450 (E_RNA) where: Base-Base interactions energy: -171.753 where: short stacking energy: -94.771 Base-Backbone interact. energy: 0.619 local terms energy: -117.933661 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -264.374846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.374846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.374846 (E_RNA) where: Base-Base interactions energy: -147.178 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.396 local terms energy: -117.620983 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -13.880 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: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -252.952669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.952669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.952669 (E_RNA) where: Base-Base interactions energy: -152.963 where: short stacking energy: -66.024 Base-Backbone interact. energy: 0.591 local terms energy: -100.580101 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -7.518 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: 5 Temperature: 1.100000 Total energy: -186.137343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.137343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.137343 (E_RNA) where: Base-Base interactions energy: -78.310 where: short stacking energy: -59.141 Base-Backbone interact. energy: -0.643 local terms energy: -107.184981 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -8.649 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -177.940861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.940861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.940861 (E_RNA) where: Base-Base interactions energy: -74.181 where: short stacking energy: -60.875 Base-Backbone interact. energy: 0.047 local terms energy: -104.076893 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -205.256628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.256628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.256628 (E_RNA) where: Base-Base interactions energy: -109.383 where: short stacking energy: -56.716 Base-Backbone interact. energy: 0.204 local terms energy: -96.077871 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -8.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -157.514534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.514534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.514534 (E_RNA) where: Base-Base interactions energy: -65.130 where: short stacking energy: -53.859 Base-Backbone interact. energy: -0.084 local terms energy: -92.301204 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -5.388 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -129.748635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.748635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.748635 (E_RNA) where: Base-Base interactions energy: -43.806 where: short stacking energy: -31.817 Base-Backbone interact. energy: -0.425 local terms energy: -85.517860 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: 1.361 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -123.191416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.191416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.191416 (E_RNA) where: Base-Base interactions energy: -42.320 where: short stacking energy: -41.078 Base-Backbone interact. energy: -0.494 local terms energy: -80.378284 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: 0.740 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: 6 Temperature: 0.900000 Total energy: -296.427948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.427948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.427948 (E_RNA) where: Base-Base interactions energy: -183.148 where: short stacking energy: -98.726 Base-Backbone interact. energy: -0.057 local terms energy: -113.222667 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -255.259413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.259413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.259413 (E_RNA) where: Base-Base interactions energy: -142.678 where: short stacking energy: -80.113 Base-Backbone interact. energy: -0.798 local terms energy: -111.783336 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -13.932 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: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -252.039988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.039988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.039988 (E_RNA) where: Base-Base interactions energy: -128.185 where: short stacking energy: -79.250 Base-Backbone interact. energy: -0.240 local terms energy: -123.614741 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -13.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -263.867830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.867830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.867830 (E_RNA) where: Base-Base interactions energy: -151.644 where: short stacking energy: -73.670 Base-Backbone interact. energy: 0.342 local terms energy: -112.565770 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -193.915147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.915147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.915147 (E_RNA) where: Base-Base interactions energy: -90.818 where: short stacking energy: -63.285 Base-Backbone interact. energy: -0.256 local terms energy: -102.840708 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -10.719 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: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -160.586089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.586089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.586089 (E_RNA) where: Base-Base interactions energy: -63.080 where: short stacking energy: -42.354 Base-Backbone interact. energy: -1.343 local terms energy: -97.581138 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -232.884826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.884826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.884826 (E_RNA) where: Base-Base interactions energy: -146.333 where: short stacking energy: -81.856 Base-Backbone interact. energy: -0.589 local terms energy: -85.963124 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -16.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -153.399804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.399804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.399804 (E_RNA) where: Base-Base interactions energy: -66.847 where: short stacking energy: -60.340 Base-Backbone interact. energy: -0.586 local terms energy: -85.966865 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -0.786 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -137.945183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.945183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.945183 (E_RNA) where: Base-Base interactions energy: -54.602 where: short stacking energy: -36.706 Base-Backbone interact. energy: -1.033 local terms energy: -82.309998 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: 0.955 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: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -133.759468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.759468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.759468 (E_RNA) where: Base-Base interactions energy: -46.672 where: short stacking energy: -44.113 Base-Backbone interact. energy: -0.735 local terms energy: -87.045551 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -305.508219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.508219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.508219 (E_RNA) where: Base-Base interactions energy: -171.542 where: short stacking energy: -86.949 Base-Backbone interact. energy: -1.021 local terms energy: -132.944954 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -24.946 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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -276.123150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.123150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.123150 (E_RNA) where: Base-Base interactions energy: -140.517 where: short stacking energy: -93.706 Base-Backbone interact. energy: -1.287 local terms energy: -134.319530 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -261.131546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.131546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.131546 (E_RNA) where: Base-Base interactions energy: -166.372 where: short stacking energy: -72.838 Base-Backbone interact. energy: -0.199 local terms energy: -94.560308 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -10.833 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: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -260.510049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.510049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.510049 (E_RNA) where: Base-Base interactions energy: -147.673 where: short stacking energy: -79.109 Base-Backbone interact. energy: -0.576 local terms energy: -112.260771 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -19.027 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -217.798845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.798845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.798845 (E_RNA) where: Base-Base interactions energy: -107.385 where: short stacking energy: -63.889 Base-Backbone interact. energy: -0.047 local terms energy: -110.366962 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -12.506 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: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -236.925915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.925915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.925915 (E_RNA) where: Base-Base interactions energy: -135.589 where: short stacking energy: -74.495 Base-Backbone interact. energy: -0.222 local terms energy: -101.114776 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -8.223 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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -147.304629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.304629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.304629 (E_RNA) where: Base-Base interactions energy: -51.575 where: short stacking energy: -50.873 Base-Backbone interact. energy: 0.124 local terms energy: -95.853441 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -138.161608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.161608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.161608 (E_RNA) where: Base-Base interactions energy: -47.638 where: short stacking energy: -39.058 Base-Backbone interact. energy: -0.256 local terms energy: -90.267911 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: 1.230 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -130.595934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.595934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.595934 (E_RNA) where: Base-Base interactions energy: -48.243 where: short stacking energy: -44.330 Base-Backbone interact. energy: -0.297 local terms energy: -82.056130 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -2.172 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: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -120.853922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.853922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.853922 (E_RNA) where: Base-Base interactions energy: -40.592 where: short stacking energy: -30.808 Base-Backbone interact. energy: -1.349 local terms energy: -79.974196 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -313.449014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.449014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.449014 (E_RNA) where: Base-Base interactions energy: -188.382 where: short stacking energy: -97.175 Base-Backbone interact. energy: -1.125 local terms energy: -123.941669 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -24.362 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -273.564244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.564244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.564244 (E_RNA) where: Base-Base interactions energy: -145.238 where: short stacking energy: -85.628 Base-Backbone interact. energy: -0.060 local terms energy: -128.267241 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -291.503875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.503875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.503875 (E_RNA) where: Base-Base interactions energy: -171.994 where: short stacking energy: -73.295 Base-Backbone interact. energy: -0.377 local terms energy: -119.132628 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -17.396 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: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -254.886797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.886797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.886797 (E_RNA) where: Base-Base interactions energy: -145.372 where: short stacking energy: -80.624 Base-Backbone interact. energy: -0.707 local terms energy: -108.807442 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -312.911088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.911088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.911088 (E_RNA) where: Base-Base interactions energy: -211.626 where: short stacking energy: -94.665 Base-Backbone interact. energy: -0.168 local terms energy: -101.117825 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -20.095 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: 8 Temperature: 1.150000 Total energy: -231.324009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.324009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.324009 (E_RNA) where: Base-Base interactions energy: -131.502 where: short stacking energy: -50.359 Base-Backbone interact. energy: -0.512 local terms energy: -99.578228 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -186.405224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.405224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.405224 (E_RNA) where: Base-Base interactions energy: -104.995 where: short stacking energy: -49.616 Base-Backbone interact. energy: 0.924 local terms energy: -82.334280 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -5.335 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: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -148.055212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.055212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.055212 (E_RNA) where: Base-Base interactions energy: -59.175 where: short stacking energy: -53.603 Base-Backbone interact. energy: -0.297 local terms energy: -88.583346 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -15.266 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: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -127.931589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.931589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.931589 (E_RNA) where: Base-Base interactions energy: -60.133 where: short stacking energy: -30.679 Base-Backbone interact. energy: -1.767 local terms energy: -66.080945 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: 7.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -131.238243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.238243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.238243 (E_RNA) where: Base-Base interactions energy: -41.122 where: short stacking energy: -34.437 Base-Backbone interact. energy: 0.741 local terms energy: -90.857549 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: 1.660 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: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -308.404477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.404477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.404477 (E_RNA) where: Base-Base interactions energy: -195.715 where: short stacking energy: -89.357 Base-Backbone interact. energy: -0.100 local terms energy: -112.590148 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -23.168 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: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -279.571202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.571202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.571202 (E_RNA) where: Base-Base interactions energy: -168.679 where: short stacking energy: -84.522 Base-Backbone interact. energy: -0.473 local terms energy: -110.419363 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -10.982 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: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -261.798254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.798254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.798254 (E_RNA) where: Base-Base interactions energy: -150.318 where: short stacking energy: -64.903 Base-Backbone interact. energy: -0.926 local terms energy: -110.554572 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -12.718 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: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -304.109218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.109218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.109218 (E_RNA) where: Base-Base interactions energy: -196.207 where: short stacking energy: -88.598 Base-Backbone interact. energy: -0.698 local terms energy: -107.361631 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -229.516013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.516013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.516013 (E_RNA) where: Base-Base interactions energy: -117.775 where: short stacking energy: -59.389 Base-Backbone interact. energy: -0.233 local terms energy: -111.507911 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -10.157 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: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -152.754624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.754624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.754624 (E_RNA) where: Base-Base interactions energy: -58.183 where: short stacking energy: -45.588 Base-Backbone interact. energy: -1.253 local terms energy: -93.828884 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -233.054304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.054304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.054304 (E_RNA) where: Base-Base interactions energy: -131.254 where: short stacking energy: -69.138 Base-Backbone interact. energy: -1.020 local terms energy: -101.729633 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -152.695881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.695881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.695881 (E_RNA) where: Base-Base interactions energy: -57.074 where: short stacking energy: -33.255 Base-Backbone interact. energy: -0.478 local terms energy: -95.144023 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: 2.286 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: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -129.253984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.253984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.253984 (E_RNA) where: Base-Base interactions energy: -45.400 where: short stacking energy: -23.014 Base-Backbone interact. energy: -0.369 local terms energy: -83.484644 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: 7.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -118.895219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.895219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.895219 (E_RNA) where: Base-Base interactions energy: -48.440 where: short stacking energy: -24.832 Base-Backbone interact. energy: 0.107 local terms energy: -73.655724 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: 3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -304.373579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.373579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.373579 (E_RNA) where: Base-Base interactions energy: -166.272 where: short stacking energy: -93.601 Base-Backbone interact. energy: -0.127 local terms energy: -137.975249 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -289.660238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.660238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.660238 (E_RNA) where: Base-Base interactions energy: -171.133 where: short stacking energy: -88.490 Base-Backbone interact. energy: -0.476 local terms energy: -118.078928 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -338.279309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.279309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.279309 (E_RNA) where: Base-Base interactions energy: -217.299 where: short stacking energy: -90.894 Base-Backbone interact. energy: -0.112 local terms energy: -120.868386 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -258.942419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.942419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.942419 (E_RNA) where: Base-Base interactions energy: -155.856 where: short stacking energy: -84.163 Base-Backbone interact. energy: 0.463 local terms energy: -103.548696 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -14.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -297.528539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.528539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.528539 (E_RNA) where: Base-Base interactions energy: -177.856 where: short stacking energy: -71.112 Base-Backbone interact. energy: 0.275 local terms energy: -119.947622 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -20.040 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: 10 Temperature: 1.150000 Total energy: -173.304875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.304875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.304875 (E_RNA) where: Base-Base interactions energy: -74.812 where: short stacking energy: -46.423 Base-Backbone interact. energy: -0.873 local terms energy: -97.961755 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -203.529912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.529912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.529912 (E_RNA) where: Base-Base interactions energy: -112.618 where: short stacking energy: -56.144 Base-Backbone interact. energy: -0.821 local terms energy: -90.090740 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -10.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -212.594453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.594453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.594453 (E_RNA) where: Base-Base interactions energy: -128.814 where: short stacking energy: -53.839 Base-Backbone interact. energy: -0.305 local terms energy: -83.475442 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -4.542 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: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -130.792523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.792523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.792523 (E_RNA) where: Base-Base interactions energy: -54.633 where: short stacking energy: -36.551 Base-Backbone interact. energy: -0.425 local terms energy: -75.734450 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -15.535 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -127.657894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.657894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.657894 (E_RNA) where: Base-Base interactions energy: -41.026 where: short stacking energy: -22.932 Base-Backbone interact. energy: 2.130 local terms energy: -88.762043 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -0.981 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: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -315.804683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.804683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.804683 (E_RNA) where: Base-Base interactions energy: -175.509 where: short stacking energy: -86.703 Base-Backbone interact. energy: -1.391 local terms energy: -138.904665 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -27.962 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: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -368.918130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.918130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.918130 (E_RNA) where: Base-Base interactions energy: -250.027 where: short stacking energy: -96.184 Base-Backbone interact. energy: -0.984 local terms energy: -117.907139 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -301.465514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.465514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.465514 (E_RNA) where: Base-Base interactions energy: -179.755 where: short stacking energy: -92.329 Base-Backbone interact. energy: -0.504 local terms energy: -121.369241 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -329.674630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.674630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.674630 (E_RNA) where: Base-Base interactions energy: -206.292 where: short stacking energy: -107.329 Base-Backbone interact. energy: -0.064 local terms energy: -123.318640 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -29.749 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: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -239.094433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.094433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.094433 (E_RNA) where: Base-Base interactions energy: -134.778 where: short stacking energy: -60.316 Base-Backbone interact. energy: -0.228 local terms energy: -104.088896 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -11.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -209.820368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.820368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.820368 (E_RNA) where: Base-Base interactions energy: -107.173 where: short stacking energy: -43.348 Base-Backbone interact. energy: -1.060 local terms energy: -101.587685 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -14.297 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -209.893595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.893595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.893595 (E_RNA) where: Base-Base interactions energy: -119.534 where: short stacking energy: -54.520 Base-Backbone interact. energy: -0.630 local terms energy: -89.730458 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -7.093 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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -271.851944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.851944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.851944 (E_RNA) where: Base-Base interactions energy: -182.249 where: short stacking energy: -74.079 Base-Backbone interact. energy: 0.364 local terms energy: -89.966315 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -13.035 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: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -220.219755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.219755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.219755 (E_RNA) where: Base-Base interactions energy: -118.577 where: short stacking energy: -58.153 Base-Backbone interact. energy: -1.074 local terms energy: -100.568825 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -7.252 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: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -129.292036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.292036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.292036 (E_RNA) where: Base-Base interactions energy: -40.650 where: short stacking energy: -29.444 Base-Backbone interact. energy: -0.594 local terms energy: -88.048293 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -407.208393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.208393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.208393 (E_RNA) where: Base-Base interactions energy: -261.623 where: short stacking energy: -114.449 Base-Backbone interact. energy: -3.727 local terms energy: -141.857940 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -280.472402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.472402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.472402 (E_RNA) where: Base-Base interactions energy: -166.637 where: short stacking energy: -85.541 Base-Backbone interact. energy: -0.278 local terms energy: -113.586840 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -339.372887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.372887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.372887 (E_RNA) where: Base-Base interactions energy: -211.657 where: short stacking energy: -89.435 Base-Backbone interact. energy: -0.386 local terms energy: -127.329735 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -255.979887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.979887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.979887 (E_RNA) where: Base-Base interactions energy: -147.932 where: short stacking energy: -74.719 Base-Backbone interact. energy: -0.486 local terms energy: -107.562290 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -234.410922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.410922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.410922 (E_RNA) where: Base-Base interactions energy: -139.629 where: short stacking energy: -60.889 Base-Backbone interact. energy: -1.336 local terms energy: -93.445899 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -9.833 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: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -172.522870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.522870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.522870 (E_RNA) where: Base-Base interactions energy: -79.008 where: short stacking energy: -41.792 Base-Backbone interact. energy: -0.603 local terms energy: -93.058260 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -11.898 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: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -271.030185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.030185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.030185 (E_RNA) where: Base-Base interactions energy: -155.327 where: short stacking energy: -74.081 Base-Backbone interact. energy: -0.570 local terms energy: -115.132999 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -19.767 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: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -159.875015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.875015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.875015 (E_RNA) where: Base-Base interactions energy: -56.713 where: short stacking energy: -50.697 Base-Backbone interact. energy: -0.450 local terms energy: -102.712251 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -6.462 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: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -262.937562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.937562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.937562 (E_RNA) where: Base-Base interactions energy: -150.949 where: short stacking energy: -88.111 Base-Backbone interact. energy: -0.556 local terms energy: -111.433208 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -119.455839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.455839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.455839 (E_RNA) where: Base-Base interactions energy: -48.710 where: short stacking energy: -33.263 Base-Backbone interact. energy: 0.806 local terms energy: -72.752545 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: 5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -411.909333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.909333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.909333 (E_RNA) where: Base-Base interactions energy: -283.341 where: short stacking energy: -128.341 Base-Backbone interact. energy: 1.614 local terms energy: -130.182503 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -365.270867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.270867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.270867 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -110.383 Base-Backbone interact. energy: -0.160 local terms energy: -142.540954 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -309.419567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.419567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.419567 (E_RNA) where: Base-Base interactions energy: -187.287 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.772 local terms energy: -121.360117 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -24.808 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: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -235.480433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.480433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.480433 (E_RNA) where: Base-Base interactions energy: -109.685 where: short stacking energy: -66.070 Base-Backbone interact. energy: -0.025 local terms energy: -125.770484 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -16.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -194.023086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.023086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.023086 (E_RNA) where: Base-Base interactions energy: -90.984 where: short stacking energy: -60.978 Base-Backbone interact. energy: -0.868 local terms energy: -102.170962 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -285.640963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.640963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.640963 (E_RNA) where: Base-Base interactions energy: -185.293 where: short stacking energy: -79.284 Base-Backbone interact. energy: -0.121 local terms energy: -100.264473 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -163.717193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.717193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.717193 (E_RNA) where: Base-Base interactions energy: -70.987 where: short stacking energy: -51.293 Base-Backbone interact. energy: -0.114 local terms energy: -92.616295 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -2.246 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: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -246.461442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.461442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.461442 (E_RNA) where: Base-Base interactions energy: -145.089 where: short stacking energy: -80.527 Base-Backbone interact. energy: -0.122 local terms energy: -102.620528 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -21.423 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -131.705240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.705240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.705240 (E_RNA) where: Base-Base interactions energy: -45.455 where: short stacking energy: -35.809 Base-Backbone interact. energy: -0.387 local terms energy: -86.958375 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -127.071526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.071526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.071526 (E_RNA) where: Base-Base interactions energy: -46.848 where: short stacking energy: -40.372 Base-Backbone interact. energy: -0.848 local terms energy: -79.375284 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -16.903 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -412.217799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.217799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.217799 (E_RNA) where: Base-Base interactions energy: -275.973 where: short stacking energy: -118.083 Base-Backbone interact. energy: 0.343 local terms energy: -137.486601 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -355.533813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.533813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.533813 (E_RNA) where: Base-Base interactions energy: -227.334 where: short stacking energy: -93.959 Base-Backbone interact. energy: -1.242 local terms energy: -126.957246 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -28.096 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -308.062795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.062795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.062795 (E_RNA) where: Base-Base interactions energy: -189.433 where: short stacking energy: -100.368 Base-Backbone interact. energy: -0.328 local terms energy: -118.301400 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -20.457 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: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -241.491636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.491636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.491636 (E_RNA) where: Base-Base interactions energy: -144.678 where: short stacking energy: -69.893 Base-Backbone interact. energy: -0.087 local terms energy: -96.726938 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -3.018 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: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -312.337668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.337668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.337668 (E_RNA) where: Base-Base interactions energy: -190.985 where: short stacking energy: -92.988 Base-Backbone interact. energy: -0.644 local terms energy: -120.707997 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -23.942 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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -182.694159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.694159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.694159 (E_RNA) where: Base-Base interactions energy: -82.226 where: short stacking energy: -51.971 Base-Backbone interact. energy: -0.340 local terms energy: -100.128742 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -258.985835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.985835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.985835 (E_RNA) where: Base-Base interactions energy: -140.876 where: short stacking energy: -79.585 Base-Backbone interact. energy: 0.861 local terms energy: -118.969955 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -16.239 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: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -171.681867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.681867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.681867 (E_RNA) where: Base-Base interactions energy: -83.106 where: short stacking energy: -50.496 Base-Backbone interact. energy: 0.064 local terms energy: -88.639796 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: 1.922 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: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -126.156840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.156840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.156840 (E_RNA) where: Base-Base interactions energy: -46.403 where: short stacking energy: -35.939 Base-Backbone interact. energy: 2.846 local terms energy: -82.599174 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: 2.018 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: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -129.424004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.424004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.424004 (E_RNA) where: Base-Base interactions energy: -54.402 where: short stacking energy: -42.746 Base-Backbone interact. energy: -0.517 local terms energy: -75.492407 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: 0.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -393.874522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.874522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.874522 (E_RNA) where: Base-Base interactions energy: -267.007 where: short stacking energy: -114.698 Base-Backbone interact. energy: -0.625 local terms energy: -126.242205 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -26.410 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: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -348.130790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.130790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.130790 (E_RNA) where: Base-Base interactions energy: -214.053 where: short stacking energy: -98.038 Base-Backbone interact. energy: -0.170 local terms energy: -133.908222 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -320.598020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.598020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.598020 (E_RNA) where: Base-Base interactions energy: -197.036 where: short stacking energy: -94.401 Base-Backbone interact. energy: -1.072 local terms energy: -122.490285 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -21.799 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: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -342.289328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.289328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.289328 (E_RNA) where: Base-Base interactions energy: -222.411 where: short stacking energy: -96.313 Base-Backbone interact. energy: -0.392 local terms energy: -119.486030 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -24.082 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: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -256.926797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.926797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.926797 (E_RNA) where: Base-Base interactions energy: -159.775 where: short stacking energy: -66.198 Base-Backbone interact. energy: -0.468 local terms energy: -96.684199 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -14.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -294.636572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.636572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.636572 (E_RNA) where: Base-Base interactions energy: -188.398 where: short stacking energy: -82.838 Base-Backbone interact. energy: -0.414 local terms energy: -105.824553 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -15.350 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -162.212124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.212124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.212124 (E_RNA) where: Base-Base interactions energy: -65.662 where: short stacking energy: -43.641 Base-Backbone interact. energy: -1.404 local terms energy: -95.145538 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -151.862256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.862256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.862256 (E_RNA) where: Base-Base interactions energy: -55.211 where: short stacking energy: -50.271 Base-Backbone interact. energy: -0.161 local terms energy: -96.871853 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -137.955136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.955136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.955136 (E_RNA) where: Base-Base interactions energy: -51.946 where: short stacking energy: -46.352 Base-Backbone interact. energy: 0.057 local terms energy: -86.065759 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -10.256 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: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -131.707059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.707059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.707059 (E_RNA) where: Base-Base interactions energy: -45.878 where: short stacking energy: -36.661 Base-Backbone interact. energy: 0.587 local terms energy: -86.415628 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: 0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -409.580188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.580188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.580188 (E_RNA) where: Base-Base interactions energy: -280.413 where: short stacking energy: -117.411 Base-Backbone interact. energy: -0.180 local terms energy: -128.987207 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -28.708 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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -353.097775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.097775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.097775 (E_RNA) where: Base-Base interactions energy: -214.113 where: short stacking energy: -103.065 Base-Backbone interact. energy: -0.479 local terms energy: -138.505818 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -366.692932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.692932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.692932 (E_RNA) where: Base-Base interactions energy: -242.508 where: short stacking energy: -108.232 Base-Backbone interact. energy: -0.372 local terms energy: -123.812917 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -26.916 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: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -309.567244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.567244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.567244 (E_RNA) where: Base-Base interactions energy: -183.752 where: short stacking energy: -86.257 Base-Backbone interact. energy: 0.123 local terms energy: -125.937898 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -22.859 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: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -319.679353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.679353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.679353 (E_RNA) where: Base-Base interactions energy: -207.334 where: short stacking energy: -86.337 Base-Backbone interact. energy: -0.308 local terms energy: -112.037657 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -22.424 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -247.858315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.858315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.858315 (E_RNA) where: Base-Base interactions energy: -136.332 where: short stacking energy: -69.158 Base-Backbone interact. energy: 0.354 local terms energy: -112.008592 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -16.555 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: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -185.817307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.817307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.817307 (E_RNA) where: Base-Base interactions energy: -80.459 where: short stacking energy: -60.518 Base-Backbone interact. energy: -0.160 local terms energy: -105.268992 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -10.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -157.136429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.136429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.136429 (E_RNA) where: Base-Base interactions energy: -64.545 where: short stacking energy: -43.479 Base-Backbone interact. energy: -0.766 local terms energy: -93.658119 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -2.401 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: 16 Temperature: 1.300000 Total energy: -140.361085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.361085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.361085 (E_RNA) where: Base-Base interactions energy: -59.024 where: short stacking energy: -34.190 Base-Backbone interact. energy: -0.375 local terms energy: -80.962258 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: 5.548 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: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -129.708060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.708060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.708060 (E_RNA) where: Base-Base interactions energy: -49.031 where: short stacking energy: -27.515 Base-Backbone interact. energy: -2.042 local terms energy: -78.672522 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: 8.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -425.652556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.652556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.652556 (E_RNA) where: Base-Base interactions energy: -290.397 where: short stacking energy: -110.700 Base-Backbone interact. energy: -0.399 local terms energy: -134.856233 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -370.966793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.966793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.966793 (E_RNA) where: Base-Base interactions energy: -251.074 where: short stacking energy: -101.579 Base-Backbone interact. energy: -0.834 local terms energy: -119.058787 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -361.179874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.179874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.179874 (E_RNA) where: Base-Base interactions energy: -242.604 where: short stacking energy: -99.465 Base-Backbone interact. energy: 1.388 local terms energy: -119.963644 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -19.305 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: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -324.493091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.493091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.493091 (E_RNA) where: Base-Base interactions energy: -218.366 where: short stacking energy: -88.216 Base-Backbone interact. energy: -1.727 local terms energy: -104.399818 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -281.814400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.814400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.814400 (E_RNA) where: Base-Base interactions energy: -166.990 where: short stacking energy: -87.488 Base-Backbone interact. energy: 0.449 local terms energy: -115.273357 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -260.676334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.676334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.676334 (E_RNA) where: Base-Base interactions energy: -144.973 where: short stacking energy: -76.182 Base-Backbone interact. energy: -1.023 local terms energy: -114.679875 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -15.661 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: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -188.782260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.782260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.782260 (E_RNA) where: Base-Base interactions energy: -93.059 where: short stacking energy: -51.986 Base-Backbone interact. energy: 0.884 local terms energy: -96.607209 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -150.597149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.597149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.597149 (E_RNA) where: Base-Base interactions energy: -62.786 where: short stacking energy: -37.879 Base-Backbone interact. energy: 0.186 local terms energy: -87.996762 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: 0.121 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: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -163.623134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.623134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.623134 (E_RNA) where: Base-Base interactions energy: -73.249 where: short stacking energy: -52.422 Base-Backbone interact. energy: -0.294 local terms energy: -90.360209 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -132.812183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.812183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.812183 (E_RNA) where: Base-Base interactions energy: -40.770 where: short stacking energy: -27.113 Base-Backbone interact. energy: -0.477 local terms energy: -91.565131 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: 4.695 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: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -419.317103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.317103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.317103 (E_RNA) where: Base-Base interactions energy: -285.370 where: short stacking energy: -109.270 Base-Backbone interact. energy: -0.247 local terms energy: -133.700145 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -26.900 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: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -401.647891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.647891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.647891 (E_RNA) where: Base-Base interactions energy: -257.912 where: short stacking energy: -132.610 Base-Backbone interact. energy: -0.111 local terms energy: -143.624694 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -38.124 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: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -378.616052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.616052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.616052 (E_RNA) where: Base-Base interactions energy: -250.427 where: short stacking energy: -108.474 Base-Backbone interact. energy: 0.212 local terms energy: -128.401070 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -24.649 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: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -376.752308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.752308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.752308 (E_RNA) where: Base-Base interactions energy: -249.942 where: short stacking energy: -100.187 Base-Backbone interact. energy: -1.694 local terms energy: -125.116860 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -22.242 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: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -256.032150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.032150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.032150 (E_RNA) where: Base-Base interactions energy: -140.053 where: short stacking energy: -74.844 Base-Backbone interact. energy: -0.137 local terms energy: -115.841474 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -16.667 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: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -227.643642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.643642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.643642 (E_RNA) where: Base-Base interactions energy: -128.351 where: short stacking energy: -68.014 Base-Backbone interact. energy: -0.906 local terms energy: -98.387004 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -11.274 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: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -144.490085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.490085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.490085 (E_RNA) where: Base-Base interactions energy: -42.920 where: short stacking energy: -26.960 Base-Backbone interact. energy: -0.920 local terms energy: -100.650370 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: 1.283 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: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -152.251794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.251794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.251794 (E_RNA) where: Base-Base interactions energy: -65.339 where: short stacking energy: -55.116 Base-Backbone interact. energy: 0.222 local terms energy: -88.108126 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -150.771665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.771665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.771665 (E_RNA) where: Base-Base interactions energy: -61.387 where: short stacking energy: -44.156 Base-Backbone interact. energy: 5.354 local terms energy: -94.737769 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -6.047 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: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -144.736578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.736578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.736578 (E_RNA) where: Base-Base interactions energy: -62.786 where: short stacking energy: -45.944 Base-Backbone interact. energy: -0.932 local terms energy: -81.018230 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: 2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -465.506878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.506878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.506878 (E_RNA) where: Base-Base interactions energy: -319.597 where: short stacking energy: -123.289 Base-Backbone interact. energy: -0.223 local terms energy: -145.687083 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -37.404 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: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -398.551994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.551994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.551994 (E_RNA) where: Base-Base interactions energy: -274.294 where: short stacking energy: -121.394 Base-Backbone interact. energy: 0.887 local terms energy: -125.144962 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -401.699711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.699711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.699711 (E_RNA) where: Base-Base interactions energy: -267.708 where: short stacking energy: -118.222 Base-Backbone interact. energy: -0.310 local terms energy: -133.681159 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -30.376 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: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -378.284432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.284432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.284432 (E_RNA) where: Base-Base interactions energy: -259.261 where: short stacking energy: -102.777 Base-Backbone interact. energy: 0.652 local terms energy: -119.944551 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -251.294119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.294119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.294119 (E_RNA) where: Base-Base interactions energy: -153.833 where: short stacking energy: -65.396 Base-Backbone interact. energy: 0.160 local terms energy: -97.620974 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -11.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -208.208569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.208569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.208569 (E_RNA) where: Base-Base interactions energy: -105.121 where: short stacking energy: -61.332 Base-Backbone interact. energy: -0.519 local terms energy: -102.569245 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -9.908 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: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -151.370538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.370538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.370538 (E_RNA) where: Base-Base interactions energy: -61.983 where: short stacking energy: -29.664 Base-Backbone interact. energy: -1.259 local terms energy: -88.128753 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -143.333048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.333048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.333048 (E_RNA) where: Base-Base interactions energy: -65.690 where: short stacking energy: -39.609 Base-Backbone interact. energy: -0.926 local terms energy: -76.717187 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -9.953 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: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -142.592369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.592369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.592369 (E_RNA) where: Base-Base interactions energy: -56.285 where: short stacking energy: -37.181 Base-Backbone interact. energy: -1.100 local terms energy: -85.207816 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: 2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -133.382555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.382555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.382555 (E_RNA) where: Base-Base interactions energy: -41.164 where: short stacking energy: -30.094 Base-Backbone interact. energy: -1.303 local terms energy: -90.915221 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -20.794 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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -457.746651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.746651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.746651 (E_RNA) where: Base-Base interactions energy: -306.212 where: short stacking energy: -117.561 Base-Backbone interact. energy: -0.224 local terms energy: -151.311091 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -37.942 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: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -386.774805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.774805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.774805 (E_RNA) where: Base-Base interactions energy: -249.707 where: short stacking energy: -114.831 Base-Backbone interact. energy: -0.058 local terms energy: -137.010366 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -31.469 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: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -399.474480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.474480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.474480 (E_RNA) where: Base-Base interactions energy: -262.244 where: short stacking energy: -108.447 Base-Backbone interact. energy: -0.283 local terms energy: -136.947014 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -369.338843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.338843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.338843 (E_RNA) where: Base-Base interactions energy: -234.303 where: short stacking energy: -106.337 Base-Backbone interact. energy: -1.457 local terms energy: -134.700012 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -253.311258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.311258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.311258 (E_RNA) where: Base-Base interactions energy: -145.383 where: short stacking energy: -77.161 Base-Backbone interact. energy: -0.557 local terms energy: -107.866747 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -242.077681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.077681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.077681 (E_RNA) where: Base-Base interactions energy: -139.026 where: short stacking energy: -75.269 Base-Backbone interact. energy: -0.645 local terms energy: -102.406765 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -196.483389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.483389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.483389 (E_RNA) where: Base-Base interactions energy: -94.090 where: short stacking energy: -57.807 Base-Backbone interact. energy: 0.023 local terms energy: -102.416148 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -7.191 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: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -162.530576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.530576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.530576 (E_RNA) where: Base-Base interactions energy: -59.257 where: short stacking energy: -26.007 Base-Backbone interact. energy: -0.756 local terms energy: -103.656601 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -19.104 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: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -126.174022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.174022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.174022 (E_RNA) where: Base-Base interactions energy: -46.700 where: short stacking energy: -37.604 Base-Backbone interact. energy: -0.292 local terms energy: -79.182320 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: 0.820 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: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -120.775516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.775516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.775516 (E_RNA) where: Base-Base interactions energy: -48.739 where: short stacking energy: -46.424 Base-Backbone interact. energy: -0.269 local terms energy: -71.767639 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -468.594047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.594047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.594047 (E_RNA) where: Base-Base interactions energy: -319.601 where: short stacking energy: -138.583 Base-Backbone interact. energy: -0.339 local terms energy: -148.654285 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -408.661635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.661635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.661635 (E_RNA) where: Base-Base interactions energy: -275.287 where: short stacking energy: -111.715 Base-Backbone interact. energy: -0.605 local terms energy: -132.769386 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -385.389707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.389707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.389707 (E_RNA) where: Base-Base interactions energy: -250.985 where: short stacking energy: -106.957 Base-Backbone interact. energy: -1.222 local terms energy: -133.183659 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -29.760 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: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -374.228440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.228440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.228440 (E_RNA) where: Base-Base interactions energy: -244.807 where: short stacking energy: -101.085 Base-Backbone interact. energy: -0.217 local terms energy: -129.204645 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -29.275 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: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -254.718776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.718776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.718776 (E_RNA) where: Base-Base interactions energy: -152.030 where: short stacking energy: -78.492 Base-Backbone interact. energy: -0.623 local terms energy: -102.065641 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -10.366 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -207.432989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.432989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.432989 (E_RNA) where: Base-Base interactions energy: -108.421 where: short stacking energy: -58.902 Base-Backbone interact. energy: -0.116 local terms energy: -98.895170 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -7.417 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: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -232.393199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.393199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.393199 (E_RNA) where: Base-Base interactions energy: -145.910 where: short stacking energy: -63.358 Base-Backbone interact. energy: -0.153 local terms energy: -86.329789 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -13.714 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: 21 Temperature: 1.250000 Total energy: -146.415985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.415985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.415985 (E_RNA) where: Base-Base interactions energy: -49.116 where: short stacking energy: -34.891 Base-Backbone interact. energy: -0.062 local terms energy: -97.238348 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: 4.088 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: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -145.975552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.975552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.975552 (E_RNA) where: Base-Base interactions energy: -63.632 where: short stacking energy: -36.626 Base-Backbone interact. energy: 0.294 local terms energy: -83.412388 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -133.530399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.530399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.530399 (E_RNA) where: Base-Base interactions energy: -58.907 where: short stacking energy: -31.101 Base-Backbone interact. energy: 2.115 local terms energy: -76.738358 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -1.691 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: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -475.793042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.793042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.793042 (E_RNA) where: Base-Base interactions energy: -318.885 where: short stacking energy: -134.257 Base-Backbone interact. energy: -0.738 local terms energy: -156.169932 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -38.249 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: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -404.265932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.265932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.265932 (E_RNA) where: Base-Base interactions energy: -277.448 where: short stacking energy: -116.925 Base-Backbone interact. energy: -0.427 local terms energy: -126.671899 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -370.846652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.846652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.846652 (E_RNA) where: Base-Base interactions energy: -249.137 where: short stacking energy: -107.662 Base-Backbone interact. energy: 0.308 local terms energy: -122.018122 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -26.246 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: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -371.367082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.367082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.367082 (E_RNA) where: Base-Base interactions energy: -237.349 where: short stacking energy: -96.889 Base-Backbone interact. energy: -1.993 local terms energy: -132.024837 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -32.284 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: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -255.374891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.374891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.374891 (E_RNA) where: Base-Base interactions energy: -147.720 where: short stacking energy: -74.694 Base-Backbone interact. energy: -1.186 local terms energy: -106.468257 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -10.493 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: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -228.898860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.898860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.898860 (E_RNA) where: Base-Base interactions energy: -126.396 where: short stacking energy: -80.804 Base-Backbone interact. energy: -0.168 local terms energy: -102.335197 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -17.083 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: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -237.079817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.079817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.079817 (E_RNA) where: Base-Base interactions energy: -125.216 where: short stacking energy: -67.260 Base-Backbone interact. energy: 0.408 local terms energy: -112.271553 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -145.158873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.158873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.158873 (E_RNA) where: Base-Base interactions energy: -64.265 where: short stacking energy: -37.768 Base-Backbone interact. energy: 2.547 local terms energy: -83.440336 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: 1.717 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: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -148.652889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.652889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.652889 (E_RNA) where: Base-Base interactions energy: -77.946 where: short stacking energy: -41.446 Base-Backbone interact. energy: -0.083 local terms energy: -70.623757 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: 7.840 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: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -138.654244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.654244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.654244 (E_RNA) where: Base-Base interactions energy: -54.623 where: short stacking energy: -53.431 Base-Backbone interact. energy: 1.026 local terms energy: -85.057336 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -2.739 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: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -495.783406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.783406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.783406 (E_RNA) where: Base-Base interactions energy: -344.073 where: short stacking energy: -139.218 Base-Backbone interact. energy: -1.183 local terms energy: -150.527978 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -40.789 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: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -425.359746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.359746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.359746 (E_RNA) where: Base-Base interactions energy: -286.105 where: short stacking energy: -114.135 Base-Backbone interact. energy: -0.186 local terms energy: -139.068299 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -29.138 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: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -390.306509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.306509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.306509 (E_RNA) where: Base-Base interactions energy: -246.176 where: short stacking energy: -116.732 Base-Backbone interact. energy: -0.140 local terms energy: -143.991058 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -32.096 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: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -369.121215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.121215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.121215 (E_RNA) where: Base-Base interactions energy: -246.616 where: short stacking energy: -99.456 Base-Backbone interact. energy: 1.715 local terms energy: -127.279860 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -29.471 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: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -265.468572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.468572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.468572 (E_RNA) where: Base-Base interactions energy: -156.536 where: short stacking energy: -77.915 Base-Backbone interact. energy: -0.900 local terms energy: -108.731444 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -285.227973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.227973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.227973 (E_RNA) where: Base-Base interactions energy: -172.760 where: short stacking energy: -99.407 Base-Backbone interact. energy: -0.106 local terms energy: -112.362417 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -22.692 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: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -207.525973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.525973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.525973 (E_RNA) where: Base-Base interactions energy: -110.321 where: short stacking energy: -48.604 Base-Backbone interact. energy: -0.721 local terms energy: -96.484458 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -9.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -156.295437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.295437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.295437 (E_RNA) where: Base-Base interactions energy: -70.281 where: short stacking energy: -37.085 Base-Backbone interact. energy: -1.752 local terms energy: -84.261803 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: 4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -131.374306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.374306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.374306 (E_RNA) where: Base-Base interactions energy: -52.075 where: short stacking energy: -40.221 Base-Backbone interact. energy: -0.544 local terms energy: -78.755580 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -3.558 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: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -144.390086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.390086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.390086 (E_RNA) where: Base-Base interactions energy: -50.233 where: short stacking energy: -41.632 Base-Backbone interact. energy: -0.131 local terms energy: -94.026662 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -8.548 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: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -497.564718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.564718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.564718 (E_RNA) where: Base-Base interactions energy: -335.010 where: short stacking energy: -135.328 Base-Backbone interact. energy: -2.021 local terms energy: -160.533251 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -43.522 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: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -414.901510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.901510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.901510 (E_RNA) where: Base-Base interactions energy: -277.065 where: short stacking energy: -109.412 Base-Backbone interact. energy: -0.032 local terms energy: -137.805189 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -30.173 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: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -402.792098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.792098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.792098 (E_RNA) where: Base-Base interactions energy: -279.502 where: short stacking energy: -113.635 Base-Backbone interact. energy: -0.398 local terms energy: -122.892329 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -26.509 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: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -341.863333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.863333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.863333 (E_RNA) where: Base-Base interactions energy: -217.267 where: short stacking energy: -85.428 Base-Backbone interact. energy: -0.745 local terms energy: -124.441391 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -288.190057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.190057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.190057 (E_RNA) where: Base-Base interactions energy: -163.206 where: short stacking energy: -89.229 Base-Backbone interact. energy: -0.202 local terms energy: -124.782053 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -23.289 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: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -298.109422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.109422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.109422 (E_RNA) where: Base-Base interactions energy: -203.876 where: short stacking energy: -86.200 Base-Backbone interact. energy: -1.074 local terms energy: -93.158944 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -210.015822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.015822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.015822 (E_RNA) where: Base-Base interactions energy: -98.854 where: short stacking energy: -61.776 Base-Backbone interact. energy: -0.721 local terms energy: -110.440746 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -15.039 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: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -147.638115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.638115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.638115 (E_RNA) where: Base-Base interactions energy: -54.124 where: short stacking energy: -47.114 Base-Backbone interact. energy: -0.829 local terms energy: -92.685187 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -0.105 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: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -132.864241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.864241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.864241 (E_RNA) where: Base-Base interactions energy: -38.175 where: short stacking energy: -37.108 Base-Backbone interact. energy: -0.443 local terms energy: -94.246231 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -0.250 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: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -140.545319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.545319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.545319 (E_RNA) where: Base-Base interactions energy: -65.406 where: short stacking energy: -44.628 Base-Backbone interact. energy: -0.385 local terms energy: -74.754071 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -6.115 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: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -518.598117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.598117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.598117 (E_RNA) where: Base-Base interactions energy: -364.912 where: short stacking energy: -138.255 Base-Backbone interact. energy: -0.526 local terms energy: -153.160586 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -43.431 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: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -413.355191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.355191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.355191 (E_RNA) where: Base-Base interactions energy: -277.626 where: short stacking energy: -118.213 Base-Backbone interact. energy: -0.597 local terms energy: -135.132047 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -28.558 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: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -402.499954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.499954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.499954 (E_RNA) where: Base-Base interactions energy: -265.034 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.304 local terms energy: -137.161535 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -371.264352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.264352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.264352 (E_RNA) where: Base-Base interactions energy: -241.040 where: short stacking energy: -88.930 Base-Backbone interact. energy: -0.442 local terms energy: -129.782329 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -20.216 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: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -290.661436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.661436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.661436 (E_RNA) where: Base-Base interactions energy: -168.709 where: short stacking energy: -85.521 Base-Backbone interact. energy: -0.330 local terms energy: -121.622632 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -288.549574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.549574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.549574 (E_RNA) where: Base-Base interactions energy: -176.096 where: short stacking energy: -70.556 Base-Backbone interact. energy: -0.922 local terms energy: -111.531710 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -24.176 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: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -149.215318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.215318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.215318 (E_RNA) where: Base-Base interactions energy: -57.626 where: short stacking energy: -23.344 Base-Backbone interact. energy: 2.829 local terms energy: -94.418162 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: 0.511 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: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -143.984315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.984315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.984315 (E_RNA) where: Base-Base interactions energy: -59.009 where: short stacking energy: -31.538 Base-Backbone interact. energy: 1.109 local terms energy: -86.083877 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: 6.401 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: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -120.553449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.553449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.553449 (E_RNA) where: Base-Base interactions energy: -38.329 where: short stacking energy: -27.256 Base-Backbone interact. energy: -0.727 local terms energy: -82.014454 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: 1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -137.772422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.772422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.772422 (E_RNA) where: Base-Base interactions energy: -58.735 where: short stacking energy: -38.630 Base-Backbone interact. energy: -0.691 local terms energy: -78.346154 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -19.011 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -507.002078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.002078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.002078 (E_RNA) where: Base-Base interactions energy: -360.086 where: short stacking energy: -139.960 Base-Backbone interact. energy: -1.808 local terms energy: -145.108174 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -407.151128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.151128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.151128 (E_RNA) where: Base-Base interactions energy: -271.523 where: short stacking energy: -112.773 Base-Backbone interact. energy: -0.225 local terms energy: -135.402658 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -30.554 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: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -411.620540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.620540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.620540 (E_RNA) where: Base-Base interactions energy: -277.906 where: short stacking energy: -123.003 Base-Backbone interact. energy: 0.482 local terms energy: -134.196411 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -32.288 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -375.412784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.412784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.412784 (E_RNA) where: Base-Base interactions energy: -250.092 where: short stacking energy: -91.343 Base-Backbone interact. energy: -1.227 local terms energy: -124.093935 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -23.429 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: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -287.337042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.337042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.337042 (E_RNA) where: Base-Base interactions energy: -175.347 where: short stacking energy: -80.163 Base-Backbone interact. energy: 0.726 local terms energy: -112.715636 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -17.506 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: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -335.953296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.953296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.953296 (E_RNA) where: Base-Base interactions energy: -215.353 where: short stacking energy: -93.501 Base-Backbone interact. energy: -0.545 local terms energy: -121.266096 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -24.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -169.630201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.630201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.630201 (E_RNA) where: Base-Base interactions energy: -72.722 where: short stacking energy: -56.626 Base-Backbone interact. energy: -0.729 local terms energy: -96.179612 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -6.036 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: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -162.706335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.706335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.706335 (E_RNA) where: Base-Base interactions energy: -71.389 where: short stacking energy: -44.264 Base-Backbone interact. energy: -0.398 local terms energy: -90.919075 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -3.009 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: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -137.976924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.976924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.976924 (E_RNA) where: Base-Base interactions energy: -42.868 where: short stacking energy: -39.686 Base-Backbone interact. energy: 2.753 local terms energy: -97.861998 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -8.434 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: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -122.277283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.277283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.277283 (E_RNA) where: Base-Base interactions energy: -47.521 where: short stacking energy: -36.229 Base-Backbone interact. energy: 0.024 local terms energy: -74.780425 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -2.009 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: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -504.027209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.027209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.027209 (E_RNA) where: Base-Base interactions energy: -344.834 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.944 local terms energy: -158.249767 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -401.398358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.398358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.398358 (E_RNA) where: Base-Base interactions energy: -258.722 where: short stacking energy: -98.207 Base-Backbone interact. energy: -2.727 local terms energy: -139.948968 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -396.629738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.629738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.629738 (E_RNA) where: Base-Base interactions energy: -261.959 where: short stacking energy: -115.638 Base-Backbone interact. energy: -0.382 local terms energy: -134.289018 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -396.209987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.209987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.209987 (E_RNA) where: Base-Base interactions energy: -268.974 where: short stacking energy: -119.146 Base-Backbone interact. energy: 0.806 local terms energy: -128.042429 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -311.360401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.360401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.360401 (E_RNA) where: Base-Base interactions energy: -194.462 where: short stacking energy: -92.962 Base-Backbone interact. energy: 2.926 local terms energy: -121.140534 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -311.719584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.719584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.719584 (E_RNA) where: Base-Base interactions energy: -206.564 where: short stacking energy: -83.613 Base-Backbone interact. energy: 0.093 local terms energy: -105.248013 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -20.996 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: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -211.386520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.386520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.386520 (E_RNA) where: Base-Base interactions energy: -108.934 where: short stacking energy: -67.488 Base-Backbone interact. energy: -0.579 local terms energy: -101.872884 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -18.198 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: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -149.322193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.322193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.322193 (E_RNA) where: Base-Base interactions energy: -56.916 where: short stacking energy: -49.120 Base-Backbone interact. energy: -0.588 local terms energy: -91.929937 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -141.095929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.095929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.095929 (E_RNA) where: Base-Base interactions energy: -56.941 where: short stacking energy: -36.984 Base-Backbone interact. energy: -1.995 local terms energy: -85.972064 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.812 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -121.299479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.299479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.299479 (E_RNA) where: Base-Base interactions energy: -30.595 where: short stacking energy: -30.595 Base-Backbone interact. energy: -0.425 local terms energy: -91.128489 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: 3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -505.707215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.707215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.707215 (E_RNA) where: Base-Base interactions energy: -356.836 where: short stacking energy: -138.219 Base-Backbone interact. energy: -0.052 local terms energy: -148.818930 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -40.271 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: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -392.542615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.542615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.542615 (E_RNA) where: Base-Base interactions energy: -272.163 where: short stacking energy: -116.710 Base-Backbone interact. energy: -0.535 local terms energy: -119.844452 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -28.275 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: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -410.391301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.391301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.391301 (E_RNA) where: Base-Base interactions energy: -290.761 where: short stacking energy: -113.063 Base-Backbone interact. energy: 0.328 local terms energy: -119.957943 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -28.005 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: 28 Temperature: 1.050000 Total energy: -372.445861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.445861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.445861 (E_RNA) where: Base-Base interactions energy: -245.575 where: short stacking energy: -98.367 Base-Backbone interact. energy: -0.522 local terms energy: -126.349213 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -26.910 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: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -295.639162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.639162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.639162 (E_RNA) where: Base-Base interactions energy: -179.562 where: short stacking energy: -74.712 Base-Backbone interact. energy: -0.921 local terms energy: -115.156752 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -20.760 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: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -306.185904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.185904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.185904 (E_RNA) where: Base-Base interactions energy: -206.154 where: short stacking energy: -76.906 Base-Backbone interact. energy: 1.258 local terms energy: -101.289901 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -17.448 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -176.687637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.687637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.687637 (E_RNA) where: Base-Base interactions energy: -76.461 where: short stacking energy: -54.553 Base-Backbone interact. energy: -0.171 local terms energy: -101.682618 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -145.253559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.253559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.253559 (E_RNA) where: Base-Base interactions energy: -41.589 where: short stacking energy: -39.815 Base-Backbone interact. energy: -1.049 local terms energy: -102.615664 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -20.569 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -149.208944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.208944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.208944 (E_RNA) where: Base-Base interactions energy: -71.019 where: short stacking energy: -51.540 Base-Backbone interact. energy: 0.550 local terms energy: -78.740470 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: 6.055 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: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -172.671904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.671904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.671904 (E_RNA) where: Base-Base interactions energy: -85.225 where: short stacking energy: -46.796 Base-Backbone interact. energy: 0.255 local terms energy: -87.701791 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: 2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -518.785499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.785499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.785499 (E_RNA) where: Base-Base interactions energy: -367.069 where: short stacking energy: -133.148 Base-Backbone interact. energy: -0.067 local terms energy: -151.648738 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -32.747 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: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -444.237811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.237811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.237811 (E_RNA) where: Base-Base interactions energy: -308.409 where: short stacking energy: -122.342 Base-Backbone interact. energy: -0.696 local terms energy: -135.132220 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -37.005 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: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -403.968868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.968868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.968868 (E_RNA) where: Base-Base interactions energy: -267.096 where: short stacking energy: -112.128 Base-Backbone interact. energy: -0.102 local terms energy: -136.771209 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -400.870730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.870730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.870730 (E_RNA) where: Base-Base interactions energy: -266.609 where: short stacking energy: -107.948 Base-Backbone interact. energy: -0.737 local terms energy: -133.524703 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -324.034993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.034993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.034993 (E_RNA) where: Base-Base interactions energy: -216.891 where: short stacking energy: -86.996 Base-Backbone interact. energy: -0.225 local terms energy: -106.918875 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -8.080 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: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -325.476017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.476017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.476017 (E_RNA) where: Base-Base interactions energy: -204.088 where: short stacking energy: -106.843 Base-Backbone interact. energy: -0.878 local terms energy: -120.509323 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -24.051 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: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -188.000054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.000054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.000054 (E_RNA) where: Base-Base interactions energy: -85.926 where: short stacking energy: -57.258 Base-Backbone interact. energy: 0.714 local terms energy: -102.787907 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -7.076 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: 29 Temperature: 1.250000 Total energy: -133.696573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.696573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.696573 (E_RNA) where: Base-Base interactions energy: -51.131 where: short stacking energy: -34.146 Base-Backbone interact. energy: 0.307 local terms energy: -82.872012 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -4.052 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: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -134.949154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.949154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.949154 (E_RNA) where: Base-Base interactions energy: -53.194 where: short stacking energy: -46.144 Base-Backbone interact. energy: 1.211 local terms energy: -82.966092 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -5.499 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: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -130.167353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.167353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.167353 (E_RNA) where: Base-Base interactions energy: -45.753 where: short stacking energy: -30.037 Base-Backbone interact. energy: -0.406 local terms energy: -84.313529 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -3.216 tors. eta vs tors. theta energy: 1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -508.697928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.697928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.697928 (E_RNA) where: Base-Base interactions energy: -366.888 where: short stacking energy: -142.414 Base-Backbone interact. energy: -0.191 local terms energy: -141.619452 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -464.335493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.335493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.335493 (E_RNA) where: Base-Base interactions energy: -328.779 where: short stacking energy: -126.517 Base-Backbone interact. energy: -0.979 local terms energy: -134.577437 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -403.012902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.012902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.012902 (E_RNA) where: Base-Base interactions energy: -261.145 where: short stacking energy: -119.306 Base-Backbone interact. energy: -0.156 local terms energy: -142.166866 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -404.804549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.804549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.804549 (E_RNA) where: Base-Base interactions energy: -267.900 where: short stacking energy: -111.221 Base-Backbone interact. energy: -0.639 local terms energy: -136.265883 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -313.731482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.731482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.731482 (E_RNA) where: Base-Base interactions energy: -191.182 where: short stacking energy: -81.246 Base-Backbone interact. energy: -0.266 local terms energy: -122.713939 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -347.361209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.361209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.361209 (E_RNA) where: Base-Base interactions energy: -213.193 where: short stacking energy: -102.889 Base-Backbone interact. energy: -1.155 local terms energy: -133.013607 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -146.360555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.360555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.360555 (E_RNA) where: Base-Base interactions energy: -55.070 where: short stacking energy: -41.690 Base-Backbone interact. energy: 0.191 local terms energy: -91.481375 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -3.479 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: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -159.406368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.406368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.406368 (E_RNA) where: Base-Base interactions energy: -73.659 where: short stacking energy: -41.556 Base-Backbone interact. energy: 0.794 local terms energy: -86.959956 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: 0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -148.096510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.096510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.096510 (E_RNA) where: Base-Base interactions energy: -58.141 where: short stacking energy: -35.528 Base-Backbone interact. energy: 0.137 local terms energy: -90.092606 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: 4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -149.577336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.577336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.577336 (E_RNA) where: Base-Base interactions energy: -65.965 where: short stacking energy: -45.082 Base-Backbone interact. energy: 3.270 local terms energy: -86.882716 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -6.161 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: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -514.910256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.910256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.910256 (E_RNA) where: Base-Base interactions energy: -356.839 where: short stacking energy: -135.390 Base-Backbone interact. energy: -0.298 local terms energy: -157.773323 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -477.440570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.440570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.440570 (E_RNA) where: Base-Base interactions energy: -331.738 where: short stacking energy: -133.038 Base-Backbone interact. energy: -0.614 local terms energy: -145.088237 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -35.888 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -378.339979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.339979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.339979 (E_RNA) where: Base-Base interactions energy: -256.956 where: short stacking energy: -108.597 Base-Backbone interact. energy: -0.247 local terms energy: -121.136581 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -26.570 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: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -382.008365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.008365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.008365 (E_RNA) where: Base-Base interactions energy: -250.267 where: short stacking energy: -111.084 Base-Backbone interact. energy: -0.335 local terms energy: -131.899441 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -318.318366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.318366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.318366 (E_RNA) where: Base-Base interactions energy: -204.491 where: short stacking energy: -86.821 Base-Backbone interact. energy: -2.204 local terms energy: -111.623399 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -9.948 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: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -325.712264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.712264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.712264 (E_RNA) where: Base-Base interactions energy: -208.445 where: short stacking energy: -89.473 Base-Backbone interact. energy: -1.492 local terms energy: -115.774992 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -13.676 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: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -154.128388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.128388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.128388 (E_RNA) where: Base-Base interactions energy: -53.421 where: short stacking energy: -53.421 Base-Backbone interact. energy: -0.531 local terms energy: -100.176735 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -9.916 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: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -155.144727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.144727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.144727 (E_RNA) where: Base-Base interactions energy: -57.027 where: short stacking energy: -56.860 Base-Backbone interact. energy: -0.358 local terms energy: -97.759406 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -127.171589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.171589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.171589 (E_RNA) where: Base-Base interactions energy: -47.665 where: short stacking energy: -34.095 Base-Backbone interact. energy: 2.011 local terms energy: -83.316318 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: 3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -137.284225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.284225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.284225 (E_RNA) where: Base-Base interactions energy: -56.745 where: short stacking energy: -37.991 Base-Backbone interact. energy: -0.074 local terms energy: -80.898601 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -525.748792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.748792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.748792 (E_RNA) where: Base-Base interactions energy: -366.121 where: short stacking energy: -144.291 Base-Backbone interact. energy: -0.179 local terms energy: -159.448748 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -43.346 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: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -470.869023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.869023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.869023 (E_RNA) where: Base-Base interactions energy: -327.042 where: short stacking energy: -127.225 Base-Backbone interact. energy: 0.240 local terms energy: -144.066911 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -38.171 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: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -399.056435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.056435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.056435 (E_RNA) where: Base-Base interactions energy: -263.166 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.272 local terms energy: -136.071648 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -410.276347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.276347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.276347 (E_RNA) where: Base-Base interactions energy: -283.790 where: short stacking energy: -118.644 Base-Backbone interact. energy: 0.700 local terms energy: -127.185991 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -33.001 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: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -323.996845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.996845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.996845 (E_RNA) where: Base-Base interactions energy: -206.434 where: short stacking energy: -85.819 Base-Backbone interact. energy: -0.738 local terms energy: -116.825473 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -21.519 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: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -304.164488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.164488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.164488 (E_RNA) where: Base-Base interactions energy: -183.358 where: short stacking energy: -91.801 Base-Backbone interact. energy: -0.264 local terms energy: -120.542718 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -26.794 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: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -161.581294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.581294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.581294 (E_RNA) where: Base-Base interactions energy: -60.631 where: short stacking energy: -40.863 Base-Backbone interact. energy: -1.091 local terms energy: -99.858746 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -0.004 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: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -139.244507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.244507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.244507 (E_RNA) where: Base-Base interactions energy: -47.120 where: short stacking energy: -38.933 Base-Backbone interact. energy: -0.416 local terms energy: -91.708022 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -2.139 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: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -140.396295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.396295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.396295 (E_RNA) where: Base-Base interactions energy: -59.514 where: short stacking energy: -40.295 Base-Backbone interact. energy: 1.514 local terms energy: -82.396389 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: 2.401 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: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -136.599914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.599914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.599914 (E_RNA) where: Base-Base interactions energy: -48.014 where: short stacking energy: -24.273 Base-Backbone interact. energy: 0.216 local terms energy: -88.802081 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: 1.516 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: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -522.763145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.763145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.763145 (E_RNA) where: Base-Base interactions energy: -363.413 where: short stacking energy: -137.264 Base-Backbone interact. energy: 0.877 local terms energy: -160.227363 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -473.761782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.761782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.761782 (E_RNA) where: Base-Base interactions energy: -333.008 where: short stacking energy: -136.116 Base-Backbone interact. energy: -0.138 local terms energy: -140.615628 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -37.497 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: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -394.334224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.334224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.334224 (E_RNA) where: Base-Base interactions energy: -260.139 where: short stacking energy: -108.245 Base-Backbone interact. energy: -0.086 local terms energy: -134.644400 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -415.641982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.641982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.641982 (E_RNA) where: Base-Base interactions energy: -287.732 where: short stacking energy: -111.748 Base-Backbone interact. energy: -1.254 local terms energy: -126.656042 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -26.611 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: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -313.502005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.502005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.502005 (E_RNA) where: Base-Base interactions energy: -195.468 where: short stacking energy: -90.232 Base-Backbone interact. energy: 0.375 local terms energy: -118.409164 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -25.595 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: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -332.278080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.278080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.278080 (E_RNA) where: Base-Base interactions energy: -219.998 where: short stacking energy: -90.805 Base-Backbone interact. energy: -0.145 local terms energy: -113.021439 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -197.243324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.243324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.243324 (E_RNA) where: Base-Base interactions energy: -102.540 where: short stacking energy: -45.114 Base-Backbone interact. energy: -0.454 local terms energy: -94.659894 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -153.674750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.674750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.674750 (E_RNA) where: Base-Base interactions energy: -48.107 where: short stacking energy: -42.971 Base-Backbone interact. energy: 2.001 local terms energy: -107.568621 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -11.713 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: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -137.972444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.972444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.972444 (E_RNA) where: Base-Base interactions energy: -49.941 where: short stacking energy: -40.542 Base-Backbone interact. energy: 1.181 local terms energy: -89.212722 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -1.151 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: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -124.512041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.512041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.512041 (E_RNA) where: Base-Base interactions energy: -44.458 where: short stacking energy: -39.077 Base-Backbone interact. energy: -0.303 local terms energy: -79.751336 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -2.391 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: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -526.566328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.566328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.566328 (E_RNA) where: Base-Base interactions energy: -366.921 where: short stacking energy: -146.763 Base-Backbone interact. energy: -0.368 local terms energy: -159.277413 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -485.209815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.209815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.209815 (E_RNA) where: Base-Base interactions energy: -338.432 where: short stacking energy: -130.723 Base-Backbone interact. energy: -0.539 local terms energy: -146.239282 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -36.840 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: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -409.900939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.900939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.900939 (E_RNA) where: Base-Base interactions energy: -284.474 where: short stacking energy: -108.411 Base-Backbone interact. energy: 4.196 local terms energy: -129.622631 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -35.642 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: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -373.373399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.373399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.373399 (E_RNA) where: Base-Base interactions energy: -246.089 where: short stacking energy: -89.191 Base-Backbone interact. energy: -1.014 local terms energy: -126.270373 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -21.625 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: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -313.867446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.867446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.867446 (E_RNA) where: Base-Base interactions energy: -206.860 where: short stacking energy: -97.517 Base-Backbone interact. energy: 0.324 local terms energy: -107.331959 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -24.218 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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -284.562350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.562350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.562350 (E_RNA) where: Base-Base interactions energy: -175.054 where: short stacking energy: -73.952 Base-Backbone interact. energy: 1.619 local terms energy: -111.127042 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -180.806531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.806531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.806531 (E_RNA) where: Base-Base interactions energy: -83.233 where: short stacking energy: -48.282 Base-Backbone interact. energy: -0.322 local terms energy: -97.252038 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -154.380645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.380645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.380645 (E_RNA) where: Base-Base interactions energy: -74.513 where: short stacking energy: -50.504 Base-Backbone interact. energy: -0.879 local terms energy: -78.989010 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -138.748628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.748628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.748628 (E_RNA) where: Base-Base interactions energy: -54.012 where: short stacking energy: -42.154 Base-Backbone interact. energy: -0.322 local terms energy: -84.414761 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: 0.275 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: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -131.275193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.275193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.275193 (E_RNA) where: Base-Base interactions energy: -54.853 where: short stacking energy: -48.514 Base-Backbone interact. energy: -1.837 local terms energy: -74.585288 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -0.775 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: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -527.431246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.431246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.431246 (E_RNA) where: Base-Base interactions energy: -376.784 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.208 local terms energy: -150.438762 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -39.365 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -497.478749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.478749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.478749 (E_RNA) where: Base-Base interactions energy: -341.775 where: short stacking energy: -131.561 Base-Backbone interact. energy: -1.342 local terms energy: -154.361935 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -40.820 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: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -408.322307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.322307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.322307 (E_RNA) where: Base-Base interactions energy: -272.573 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.393 local terms energy: -135.356437 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -386.337943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.337943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.337943 (E_RNA) where: Base-Base interactions energy: -251.227 where: short stacking energy: -101.819 Base-Backbone interact. energy: -0.360 local terms energy: -135.504382 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -336.274936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.274936 (E_RNA) where: Base-Base interactions energy: -211.324 where: short stacking energy: -97.781 Base-Backbone interact. energy: -0.737 local terms energy: -124.214181 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -25.690 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: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -279.163877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.163877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.163877 (E_RNA) where: Base-Base interactions energy: -169.453 where: short stacking energy: -92.753 Base-Backbone interact. energy: 0.123 local terms energy: -109.833336 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -14.660 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -208.706363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.706363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.706363 (E_RNA) where: Base-Base interactions energy: -118.821 where: short stacking energy: -66.943 Base-Backbone interact. energy: -0.315 local terms energy: -89.570346 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -144.151075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.151075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.151075 (E_RNA) where: Base-Base interactions energy: -58.311 where: short stacking energy: -45.585 Base-Backbone interact. energy: 1.607 local terms energy: -87.446301 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: 1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -137.292663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.292663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.292663 (E_RNA) where: Base-Base interactions energy: -55.621 where: short stacking energy: -30.118 Base-Backbone interact. energy: 0.163 local terms energy: -81.835321 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: 6.538 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: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -124.973704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.973704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.973704 (E_RNA) where: Base-Base interactions energy: -46.981 where: short stacking energy: -36.284 Base-Backbone interact. energy: 0.630 local terms energy: -78.920601 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: 7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -495.850421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.850421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.850421 (E_RNA) where: Base-Base interactions energy: -353.956 where: short stacking energy: -130.225 Base-Backbone interact. energy: -0.791 local terms energy: -141.102925 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -38.916 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: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -513.391586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.391586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.391586 (E_RNA) where: Base-Base interactions energy: -362.729 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.105 local terms energy: -150.557272 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -45.521 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: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -403.161464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.161464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.161464 (E_RNA) where: Base-Base interactions energy: -275.344 where: short stacking energy: -115.212 Base-Backbone interact. energy: -0.824 local terms energy: -126.993035 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -318.578715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.578715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.578715 (E_RNA) where: Base-Base interactions energy: -197.998 where: short stacking energy: -77.195 Base-Backbone interact. energy: -1.477 local terms energy: -119.388606 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -380.650380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.650380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.650380 (E_RNA) where: Base-Base interactions energy: -257.386 where: short stacking energy: -120.306 Base-Backbone interact. energy: 0.139 local terms energy: -123.403805 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -31.595 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: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -280.273604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.273604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.273604 (E_RNA) where: Base-Base interactions energy: -164.155 where: short stacking energy: -74.569 Base-Backbone interact. energy: -0.807 local terms energy: -115.312118 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.009 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -237.433353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.433353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.433353 (E_RNA) where: Base-Base interactions energy: -129.536 where: short stacking energy: -56.582 Base-Backbone interact. energy: -0.958 local terms energy: -106.939325 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -9.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -159.414156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.414156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.414156 (E_RNA) where: Base-Base interactions energy: -70.522 where: short stacking energy: -52.719 Base-Backbone interact. energy: -0.224 local terms energy: -88.668097 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -152.299491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.299491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.299491 (E_RNA) where: Base-Base interactions energy: -81.278 where: short stacking energy: -33.024 Base-Backbone interact. energy: 1.273 local terms energy: -72.294414 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: 9.907 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: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -127.111168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.111168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.111168 (E_RNA) where: Base-Base interactions energy: -47.632 where: short stacking energy: -41.805 Base-Backbone interact. energy: -0.175 local terms energy: -79.303876 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -3.422 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: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -500.759160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.759160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.759160 (E_RNA) where: Base-Base interactions energy: -355.023 where: short stacking energy: -140.375 Base-Backbone interact. energy: -0.132 local terms energy: -145.604908 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -41.414 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -549.142509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.142509 (E_RNA) where: Base-Base interactions energy: -388.673 where: short stacking energy: -143.470 Base-Backbone interact. energy: -0.001 local terms energy: -161.103746 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -404.222088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.222088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.222088 (E_RNA) where: Base-Base interactions energy: -269.548 where: short stacking energy: -112.348 Base-Backbone interact. energy: -0.299 local terms energy: -134.375490 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -338.978762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.978762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.978762 (E_RNA) where: Base-Base interactions energy: -219.508 where: short stacking energy: -109.422 Base-Backbone interact. energy: -0.179 local terms energy: -120.787669 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -326.768473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.768473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.768473 (E_RNA) where: Base-Base interactions energy: -212.947 where: short stacking energy: -104.901 Base-Backbone interact. energy: -0.679 local terms energy: -113.142070 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -306.545346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.545346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.545346 (E_RNA) where: Base-Base interactions energy: -194.938 where: short stacking energy: -81.755 Base-Backbone interact. energy: -0.657 local terms energy: -110.950273 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -18.795 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: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -225.242127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.242127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.242127 (E_RNA) where: Base-Base interactions energy: -130.766 where: short stacking energy: -59.438 Base-Backbone interact. energy: -1.301 local terms energy: -93.175427 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -6.534 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: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -134.917679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.917679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.917679 (E_RNA) where: Base-Base interactions energy: -35.157 where: short stacking energy: -35.157 Base-Backbone interact. energy: -0.412 local terms energy: -99.348206 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -9.013 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: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -128.166884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.166884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.166884 (E_RNA) where: Base-Base interactions energy: -51.554 where: short stacking energy: -36.741 Base-Backbone interact. energy: 2.264 local terms energy: -78.978174 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: 3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -138.475794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.475794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.475794 (E_RNA) where: Base-Base interactions energy: -61.587 where: short stacking energy: -44.439 Base-Backbone interact. energy: 0.857 local terms energy: -77.745691 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -548.224381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.224381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224381 (E_RNA) where: Base-Base interactions energy: -387.453 where: short stacking energy: -155.061 Base-Backbone interact. energy: 1.512 local terms energy: -162.282729 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -48.440 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: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -493.400560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.400560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.400560 (E_RNA) where: Base-Base interactions energy: -363.392 where: short stacking energy: -134.598 Base-Backbone interact. energy: 0.943 local terms energy: -130.951557 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -423.285897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.285897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.285897 (E_RNA) where: Base-Base interactions energy: -279.347 where: short stacking energy: -108.590 Base-Backbone interact. energy: -1.722 local terms energy: -142.217358 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -338.451264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.451264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.451264 (E_RNA) where: Base-Base interactions energy: -202.999 where: short stacking energy: -96.742 Base-Backbone interact. energy: -0.187 local terms energy: -136.242920 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -341.255900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.255900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.255900 (E_RNA) where: Base-Base interactions energy: -214.549 where: short stacking energy: -98.230 Base-Backbone interact. energy: -0.366 local terms energy: -126.341402 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -20.879 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -302.630730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.630730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.630730 (E_RNA) where: Base-Base interactions energy: -175.944 where: short stacking energy: -85.183 Base-Backbone interact. energy: -0.070 local terms energy: -126.616523 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -223.492138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.492138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.492138 (E_RNA) where: Base-Base interactions energy: -127.223 where: short stacking energy: -72.092 Base-Backbone interact. energy: -0.200 local terms energy: -96.069010 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -12.718 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: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -149.189804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.189804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.189804 (E_RNA) where: Base-Base interactions energy: -62.722 where: short stacking energy: -36.841 Base-Backbone interact. energy: -0.456 local terms energy: -86.132708 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: 2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -137.313737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.313737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.313737 (E_RNA) where: Base-Base interactions energy: -42.133 where: short stacking energy: -37.908 Base-Backbone interact. energy: 1.067 local terms energy: -96.247908 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -5.111 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: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -131.183216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.183216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.183216 (E_RNA) where: Base-Base interactions energy: -40.584 where: short stacking energy: -40.584 Base-Backbone interact. energy: 0.654 local terms energy: -91.253292 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -5.378 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: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -548.333213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.333213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.333213 (E_RNA) where: Base-Base interactions energy: -386.707 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.006 local terms energy: -161.619562 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -46.232 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: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -498.191210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.191210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.191210 (E_RNA) where: Base-Base interactions energy: -346.208 where: short stacking energy: -137.319 Base-Backbone interact. energy: -0.317 local terms energy: -151.666288 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -411.671727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.671727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.671727 (E_RNA) where: Base-Base interactions energy: -288.981 where: short stacking energy: -110.339 Base-Backbone interact. energy: 0.732 local terms energy: -123.422224 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -347.073911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.073911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.073911 (E_RNA) where: Base-Base interactions energy: -206.813 where: short stacking energy: -96.468 Base-Backbone interact. energy: -0.779 local terms energy: -139.481943 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -31.815 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -319.868187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.868187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.868187 (E_RNA) where: Base-Base interactions energy: -190.848 where: short stacking energy: -97.341 Base-Backbone interact. energy: 0.992 local terms energy: -130.012376 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -22.410 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: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -295.927048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.927048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.927048 (E_RNA) where: Base-Base interactions energy: -180.888 where: short stacking energy: -92.115 Base-Backbone interact. energy: -1.337 local terms energy: -113.701674 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -239.007990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.007990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.007990 (E_RNA) where: Base-Base interactions energy: -146.801 where: short stacking energy: -70.345 Base-Backbone interact. energy: 0.522 local terms energy: -92.729105 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -9.958 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: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -145.969114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.969114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.969114 (E_RNA) where: Base-Base interactions energy: -52.312 where: short stacking energy: -46.464 Base-Backbone interact. energy: -0.817 local terms energy: -92.840395 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -7.244 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: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -147.464822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.464822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.464822 (E_RNA) where: Base-Base interactions energy: -55.270 where: short stacking energy: -43.273 Base-Backbone interact. energy: -0.218 local terms energy: -91.976227 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -1.048 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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -138.110286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.110286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.110286 (E_RNA) where: Base-Base interactions energy: -54.416 where: short stacking energy: -34.725 Base-Backbone interact. energy: -0.301 local terms energy: -83.393404 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -1.021 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: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -541.195890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.195890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.195890 (E_RNA) where: Base-Base interactions energy: -391.689 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.003 local terms energy: -149.504668 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -494.339753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.339753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.339753 (E_RNA) where: Base-Base interactions energy: -348.739 where: short stacking energy: -130.957 Base-Backbone interact. energy: 0.091 local terms energy: -145.691060 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -38.720 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: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -421.994072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.994072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.994072 (E_RNA) where: Base-Base interactions energy: -291.221 where: short stacking energy: -111.285 Base-Backbone interact. energy: -0.086 local terms energy: -131.363219 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -354.971880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.971880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.971880 (E_RNA) where: Base-Base interactions energy: -224.086 where: short stacking energy: -102.807 Base-Backbone interact. energy: -0.362 local terms energy: -130.523635 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -301.168823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.168823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.168823 (E_RNA) where: Base-Base interactions energy: -193.045 where: short stacking energy: -91.493 Base-Backbone interact. energy: 2.030 local terms energy: -110.607769 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -265.236083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.236083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.236083 (E_RNA) where: Base-Base interactions energy: -151.094 where: short stacking energy: -87.802 Base-Backbone interact. energy: 2.226 local terms energy: -116.368235 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -290.144342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.144342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.144342 (E_RNA) where: Base-Base interactions energy: -174.915 where: short stacking energy: -70.311 Base-Backbone interact. energy: -0.358 local terms energy: -114.870731 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -9.591 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: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -142.471355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.471355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.471355 (E_RNA) where: Base-Base interactions energy: -63.764 where: short stacking energy: -43.855 Base-Backbone interact. energy: -0.312 local terms energy: -78.982858 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -152.996566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.996566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.996566 (E_RNA) where: Base-Base interactions energy: -70.042 where: short stacking energy: -42.050 Base-Backbone interact. energy: -0.557 local terms energy: -82.804780 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -120.796657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.796657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.796657 (E_RNA) where: Base-Base interactions energy: -47.705 where: short stacking energy: -38.740 Base-Backbone interact. energy: -0.773 local terms energy: -72.318915 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: 4.150 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: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -555.900542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.900542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.900542 (E_RNA) where: Base-Base interactions energy: -394.983 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.133 local terms energy: -160.784640 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -46.677 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -424.297868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.297868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.297868 (E_RNA) where: Base-Base interactions energy: -289.156 where: short stacking energy: -114.069 Base-Backbone interact. energy: -0.635 local terms energy: -134.506579 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -29.912 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: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -473.227396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.227396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.227396 (E_RNA) where: Base-Base interactions energy: -328.326 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.328 local terms energy: -144.929923 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -367.032606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.032606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.032606 (E_RNA) where: Base-Base interactions energy: -245.296 where: short stacking energy: -105.777 Base-Backbone interact. energy: -0.640 local terms energy: -121.097205 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -28.512 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: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -305.150373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.150373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.150373 (E_RNA) where: Base-Base interactions energy: -192.986 where: short stacking energy: -96.138 Base-Backbone interact. energy: -1.053 local terms energy: -111.309908 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -282.477838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.477838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.477838 (E_RNA) where: Base-Base interactions energy: -175.411 where: short stacking energy: -81.006 Base-Backbone interact. energy: -0.095 local terms energy: -106.971440 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -13.258 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -274.593372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.593372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.593372 (E_RNA) where: Base-Base interactions energy: -178.660 where: short stacking energy: -90.467 Base-Backbone interact. energy: 0.970 local terms energy: -96.902712 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -153.303522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.303522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.303522 (E_RNA) where: Base-Base interactions energy: -66.547 where: short stacking energy: -49.796 Base-Backbone interact. energy: -0.893 local terms energy: -85.863420 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -5.267 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: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -141.853572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.853572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.853572 (E_RNA) where: Base-Base interactions energy: -64.475 where: short stacking energy: -33.695 Base-Backbone interact. energy: -0.894 local terms energy: -76.502368 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -131.822744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.822744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.822744 (E_RNA) where: Base-Base interactions energy: -49.872 where: short stacking energy: -45.590 Base-Backbone interact. energy: -0.038 local terms energy: -81.913023 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -566.682411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.682411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.682411 (E_RNA) where: Base-Base interactions energy: -399.719 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.068 local terms energy: -166.895972 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -51.009 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -415.169428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.169428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.169428 (E_RNA) where: Base-Base interactions energy: -280.489 where: short stacking energy: -112.760 Base-Backbone interact. energy: -0.959 local terms energy: -133.721681 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -30.564 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: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -485.514433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.514433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.514433 (E_RNA) where: Base-Base interactions energy: -335.202 where: short stacking energy: -135.913 Base-Backbone interact. energy: -0.541 local terms energy: -149.770962 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -41.311 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: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -348.035086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.035086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.035086 (E_RNA) where: Base-Base interactions energy: -223.559 where: short stacking energy: -104.148 Base-Backbone interact. energy: -0.128 local terms energy: -124.348073 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -29.841 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: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -293.471361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.471361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.471361 (E_RNA) where: Base-Base interactions energy: -175.313 where: short stacking energy: -79.047 Base-Backbone interact. energy: -0.341 local terms energy: -117.816679 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -18.215 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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -276.758016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.758016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.758016 (E_RNA) where: Base-Base interactions energy: -163.422 where: short stacking energy: -78.179 Base-Backbone interact. energy: -0.609 local terms energy: -112.727695 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -13.583 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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -266.012862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.012862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.012862 (E_RNA) where: Base-Base interactions energy: -161.440 where: short stacking energy: -84.358 Base-Backbone interact. energy: -0.364 local terms energy: -104.209059 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -25.815 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: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -157.070925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.070925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.070925 (E_RNA) where: Base-Base interactions energy: -69.237 where: short stacking energy: -44.996 Base-Backbone interact. energy: -0.364 local terms energy: -87.469914 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -2.917 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: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -135.897295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.897295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.897295 (E_RNA) where: Base-Base interactions energy: -45.957 where: short stacking energy: -46.807 Base-Backbone interact. energy: 0.029 local terms energy: -89.968525 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -16.332 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: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -132.730874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.730874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.730874 (E_RNA) where: Base-Base interactions energy: -54.714 where: short stacking energy: -37.912 Base-Backbone interact. energy: -0.962 local terms energy: -77.625256 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: 3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -555.238702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.238702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.238702 (E_RNA) where: Base-Base interactions energy: -397.352 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.004 local terms energy: -157.883125 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -506.707632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.707632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.707632 (E_RNA) where: Base-Base interactions energy: -358.861 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.132 local terms energy: -147.714054 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -419.036218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.036218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.036218 (E_RNA) where: Base-Base interactions energy: -283.911 where: short stacking energy: -109.914 Base-Backbone interact. energy: -1.338 local terms energy: -133.786722 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -34.545 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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -340.879679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.879679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.879679 (E_RNA) where: Base-Base interactions energy: -214.813 where: short stacking energy: -88.410 Base-Backbone interact. energy: 0.323 local terms energy: -126.389504 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -28.197 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: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -282.438973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.438973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.438973 (E_RNA) where: Base-Base interactions energy: -168.937 where: short stacking energy: -92.502 Base-Backbone interact. energy: -1.119 local terms energy: -112.383348 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -24.413 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -255.253256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.253256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.253256 (E_RNA) where: Base-Base interactions energy: -145.445 where: short stacking energy: -69.025 Base-Backbone interact. energy: -0.534 local terms energy: -109.275052 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -284.507922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.507922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.507922 (E_RNA) where: Base-Base interactions energy: -178.209 where: short stacking energy: -81.767 Base-Backbone interact. energy: -0.382 local terms energy: -106.753009 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -141.298409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.298409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.298409 (E_RNA) where: Base-Base interactions energy: -53.979 where: short stacking energy: -33.057 Base-Backbone interact. energy: 0.610 local terms energy: -87.929310 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -5.582 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: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -152.296597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.296597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.296597 (E_RNA) where: Base-Base interactions energy: -49.125 where: short stacking energy: -34.307 Base-Backbone interact. energy: -0.312 local terms energy: -102.859804 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -3.619 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: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -133.309024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.309024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.309024 (E_RNA) where: Base-Base interactions energy: -43.804 where: short stacking energy: -35.358 Base-Backbone interact. energy: -1.384 local terms energy: -88.120953 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: 0.915 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: 44 Temperature: 0.900000 Total energy: -554.805236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.805236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.805236 (E_RNA) where: Base-Base interactions energy: -392.011 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.486 local terms energy: -162.308727 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -503.231803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.231803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.231803 (E_RNA) where: Base-Base interactions energy: -350.056 where: short stacking energy: -137.454 Base-Backbone interact. energy: -1.210 local terms energy: -151.964858 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -42.084 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: 44 Temperature: 1.000000 Total energy: -423.470130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.470130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.470130 (E_RNA) where: Base-Base interactions energy: -292.502 where: short stacking energy: -117.981 Base-Backbone interact. energy: -1.536 local terms energy: -129.432284 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -31.999 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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -347.209577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.209577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.209577 (E_RNA) where: Base-Base interactions energy: -220.320 where: short stacking energy: -100.428 Base-Backbone interact. energy: -1.337 local terms energy: -125.553397 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -282.980382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.980382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.980382 (E_RNA) where: Base-Base interactions energy: -161.531 where: short stacking energy: -90.738 Base-Backbone interact. energy: -0.507 local terms energy: -122.658587 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -15.428 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: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -304.322931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.322931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.322931 (E_RNA) where: Base-Base interactions energy: -201.128 where: short stacking energy: -88.909 Base-Backbone interact. energy: -0.388 local terms energy: -102.806660 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -26.078 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: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -289.962923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.962923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.962923 (E_RNA) where: Base-Base interactions energy: -180.577 where: short stacking energy: -75.404 Base-Backbone interact. energy: -0.278 local terms energy: -109.108486 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -14.274 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: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -144.391739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.391739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.391739 (E_RNA) where: Base-Base interactions energy: -52.809 where: short stacking energy: -37.583 Base-Backbone interact. energy: -0.346 local terms energy: -91.237056 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -9.824 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: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -132.619087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.619087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.619087 (E_RNA) where: Base-Base interactions energy: -44.531 where: short stacking energy: -34.438 Base-Backbone interact. energy: 0.213 local terms energy: -88.763045 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -125.754271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.754271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.754271 (E_RNA) where: Base-Base interactions energy: -47.868 where: short stacking energy: -47.868 Base-Backbone interact. energy: -0.333 local terms energy: -77.554013 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: 7.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -561.824442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.824442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.824442 (E_RNA) where: Base-Base interactions energy: -399.405 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.130 local terms energy: -162.289673 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -526.917750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.917750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.917750 (E_RNA) where: Base-Base interactions energy: -372.972 where: short stacking energy: -151.102 Base-Backbone interact. energy: -1.201 local terms energy: -152.747020 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -418.922822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.922822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.922822 (E_RNA) where: Base-Base interactions energy: -284.666 where: short stacking energy: -102.407 Base-Backbone interact. energy: 1.291 local terms energy: -135.547755 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -35.148 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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -345.027750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.027750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.027750 (E_RNA) where: Base-Base interactions energy: -212.121 where: short stacking energy: -93.646 Base-Backbone interact. energy: -0.776 local terms energy: -132.130515 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -292.733179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.733179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.733179 (E_RNA) where: Base-Base interactions energy: -159.478 where: short stacking energy: -87.356 Base-Backbone interact. energy: -0.355 local terms energy: -132.899908 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -29.303 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: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -324.479278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.479278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.479278 (E_RNA) where: Base-Base interactions energy: -209.219 where: short stacking energy: -91.874 Base-Backbone interact. energy: 0.743 local terms energy: -116.145168 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -17.545 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: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -308.318518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.318518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.318518 (E_RNA) where: Base-Base interactions energy: -191.221 where: short stacking energy: -83.558 Base-Backbone interact. energy: -0.969 local terms energy: -116.128932 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -13.589 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: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -277.410397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.410397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.410397 (E_RNA) where: Base-Base interactions energy: -170.696 where: short stacking energy: -77.187 Base-Backbone interact. energy: 1.392 local terms energy: -109.390634 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -15.206 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: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -133.703206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.703206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.703206 (E_RNA) where: Base-Base interactions energy: -56.609 where: short stacking energy: -15.639 Base-Backbone interact. energy: 0.201 local terms energy: -77.295106 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: 5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -124.859590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.859590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.859590 (E_RNA) where: Base-Base interactions energy: -60.758 where: short stacking energy: -52.052 Base-Backbone interact. energy: -0.827 local terms energy: -63.274634 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: 5.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -540.063511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.063511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.063511 (E_RNA) where: Base-Base interactions energy: -383.145 where: short stacking energy: -148.250 Base-Backbone interact. energy: -0.489 local terms energy: -156.574092 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -553.562549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.562549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.562549 (E_RNA) where: Base-Base interactions energy: -398.564 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.136 local terms energy: -159.561393 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.699 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -433.966835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.966835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.966835 (E_RNA) where: Base-Base interactions energy: -300.977 where: short stacking energy: -117.600 Base-Backbone interact. energy: -0.459 local terms energy: -132.530871 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -29.121 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: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -327.338404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.338404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.338404 (E_RNA) where: Base-Base interactions energy: -199.925 where: short stacking energy: -95.779 Base-Backbone interact. energy: -0.405 local terms energy: -127.008511 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -26.509 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: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -413.328796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.328796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.328796 (E_RNA) where: Base-Base interactions energy: -266.476 where: short stacking energy: -121.192 Base-Backbone interact. energy: -0.227 local terms energy: -146.625439 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -37.803 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: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -275.683632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.683632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.683632 (E_RNA) where: Base-Base interactions energy: -158.308 where: short stacking energy: -76.925 Base-Backbone interact. energy: -0.363 local terms energy: -117.012709 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -18.933 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: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -303.613619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.613619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.613619 (E_RNA) where: Base-Base interactions energy: -187.262 where: short stacking energy: -77.297 Base-Backbone interact. energy: -1.036 local terms energy: -115.315462 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -20.130 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: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -236.130446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.130446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.130446 (E_RNA) where: Base-Base interactions energy: -145.221 where: short stacking energy: -54.887 Base-Backbone interact. energy: -0.695 local terms energy: -90.214763 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -3.029 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: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -130.013269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.013269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.013269 (E_RNA) where: Base-Base interactions energy: -41.896 where: short stacking energy: -34.413 Base-Backbone interact. energy: -0.557 local terms energy: -87.560919 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -12.239 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: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -129.153535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.153535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.153535 (E_RNA) where: Base-Base interactions energy: -46.224 where: short stacking energy: -41.862 Base-Backbone interact. energy: -0.343 local terms energy: -82.586802 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -537.113978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.113978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.113978 (E_RNA) where: Base-Base interactions energy: -372.850 where: short stacking energy: -147.774 Base-Backbone interact. energy: -0.215 local terms energy: -164.647877 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -546.370503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.370503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.370503 (E_RNA) where: Base-Base interactions energy: -393.139 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.411 local terms energy: -155.364654 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -414.661478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.661478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.661478 (E_RNA) where: Base-Base interactions energy: -284.321 where: short stacking energy: -101.512 Base-Backbone interact. energy: -0.480 local terms energy: -129.860397 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -28.943 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: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -413.483461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.483461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.483461 (E_RNA) where: Base-Base interactions energy: -286.923 where: short stacking energy: -121.428 Base-Backbone interact. energy: 0.940 local terms energy: -127.500586 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -31.959 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: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -300.749430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.749430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.749430 (E_RNA) where: Base-Base interactions energy: -175.479 where: short stacking energy: -86.840 Base-Backbone interact. energy: 0.358 local terms energy: -125.628528 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -21.184 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: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -346.380727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.380727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.380727 (E_RNA) where: Base-Base interactions energy: -220.730 where: short stacking energy: -93.660 Base-Backbone interact. energy: -1.839 local terms energy: -123.812510 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -23.255 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: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -279.824522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.824522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.824522 (E_RNA) where: Base-Base interactions energy: -160.500 where: short stacking energy: -75.287 Base-Backbone interact. energy: -0.288 local terms energy: -119.036464 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -18.539 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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -221.811813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.811813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.811813 (E_RNA) where: Base-Base interactions energy: -130.161 where: short stacking energy: -52.681 Base-Backbone interact. energy: -0.291 local terms energy: -91.360119 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -8.997 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: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -126.902281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.902281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.902281 (E_RNA) where: Base-Base interactions energy: -34.339 where: short stacking energy: -32.599 Base-Backbone interact. energy: -0.662 local terms energy: -91.900774 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: 1.183 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: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -139.706458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.706458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.706458 (E_RNA) where: Base-Base interactions energy: -41.688 where: short stacking energy: -37.224 Base-Backbone interact. energy: 0.099 local terms energy: -98.117239 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -3.129 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: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -557.654140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.654140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.654140 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.014 local terms energy: -164.383699 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -533.321477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.321477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.321477 (E_RNA) where: Base-Base interactions energy: -375.706 where: short stacking energy: -148.143 Base-Backbone interact. energy: -0.380 local terms energy: -158.395398 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -425.725599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.725599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.725599 (E_RNA) where: Base-Base interactions energy: -290.922 where: short stacking energy: -120.495 Base-Backbone interact. energy: -0.364 local terms energy: -134.440170 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -402.766208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.766208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.766208 (E_RNA) where: Base-Base interactions energy: -269.565 where: short stacking energy: -108.700 Base-Backbone interact. energy: -0.274 local terms energy: -132.927525 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -28.204 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: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -387.246384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.246384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.246384 (E_RNA) where: Base-Base interactions energy: -260.169 where: short stacking energy: -105.307 Base-Backbone interact. energy: -0.225 local terms energy: -126.852881 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -28.529 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: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -299.984643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.984643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.984643 (E_RNA) where: Base-Base interactions energy: -189.379 where: short stacking energy: -100.415 Base-Backbone interact. energy: -0.306 local terms energy: -110.299214 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -266.087531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.087531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.087531 (E_RNA) where: Base-Base interactions energy: -161.354 where: short stacking energy: -70.037 Base-Backbone interact. energy: 0.037 local terms energy: -104.770017 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -15.768 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: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -212.769575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.769575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.769575 (E_RNA) where: Base-Base interactions energy: -105.941 where: short stacking energy: -53.131 Base-Backbone interact. energy: 1.456 local terms energy: -108.284522 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -135.825122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.825122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.825122 (E_RNA) where: Base-Base interactions energy: -42.111 where: short stacking energy: -31.358 Base-Backbone interact. energy: -0.157 local terms energy: -93.557318 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: 0.733 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: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -126.246830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.246830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.246830 (E_RNA) where: Base-Base interactions energy: -56.578 where: short stacking energy: -28.750 Base-Backbone interact. energy: 5.739 local terms energy: -75.407751 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: 8.020 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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -571.769217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.769217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.769217 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.175 local terms energy: -167.105669 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -50.609 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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -521.501605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.501605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.501605 (E_RNA) where: Base-Base interactions energy: -366.934 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.823 local terms energy: -156.693980 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.949 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -446.347511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.347511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.347511 (E_RNA) where: Base-Base interactions energy: -306.116 where: short stacking energy: -113.750 Base-Backbone interact. energy: -2.491 local terms energy: -137.740250 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -420.112038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.112038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.112038 (E_RNA) where: Base-Base interactions energy: -284.502 where: short stacking energy: -117.734 Base-Backbone interact. energy: -0.426 local terms energy: -135.184754 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -384.735976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.735976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.735976 (E_RNA) where: Base-Base interactions energy: -261.258 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.700 local terms energy: -122.777757 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -28.365 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: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -264.335747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.335747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.335747 (E_RNA) where: Base-Base interactions energy: -159.821 where: short stacking energy: -74.067 Base-Backbone interact. energy: -0.046 local terms energy: -104.468386 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -242.695060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.695060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.695060 (E_RNA) where: Base-Base interactions energy: -130.092 where: short stacking energy: -56.241 Base-Backbone interact. energy: -0.665 local terms energy: -111.938057 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -14.435 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -146.728417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.728417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.728417 (E_RNA) where: Base-Base interactions energy: -56.894 where: short stacking energy: -26.902 Base-Backbone interact. energy: -0.842 local terms energy: -88.991872 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -235.705624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.705624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.705624 (E_RNA) where: Base-Base interactions energy: -145.199 where: short stacking energy: -58.558 Base-Backbone interact. energy: -0.198 local terms energy: -90.308979 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -10.258 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: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -144.193478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.193478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.193478 (E_RNA) where: Base-Base interactions energy: -55.935 where: short stacking energy: -43.609 Base-Backbone interact. energy: -0.996 local terms energy: -87.262588 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -5.696 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: 50 Temperature: 0.900000 Total energy: -568.603307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.603307 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.057 local terms energy: -171.779635 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -529.485815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.485815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.485815 (E_RNA) where: Base-Base interactions energy: -375.137 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.146 local terms energy: -154.203314 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -43.034 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: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -431.111679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.111679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.111679 (E_RNA) where: Base-Base interactions energy: -279.241 where: short stacking energy: -126.926 Base-Backbone interact. energy: -0.222 local terms energy: -151.648612 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -38.537 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -387.023665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.023665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.023665 (E_RNA) where: Base-Base interactions energy: -272.691 where: short stacking energy: -105.289 Base-Backbone interact. energy: -1.093 local terms energy: -113.239113 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -29.422 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: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -384.501948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.501948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.501948 (E_RNA) where: Base-Base interactions energy: -250.650 where: short stacking energy: -100.356 Base-Backbone interact. energy: 1.318 local terms energy: -135.169509 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -23.151 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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -295.454558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.454558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.454558 (E_RNA) where: Base-Base interactions energy: -168.707 where: short stacking energy: -101.826 Base-Backbone interact. energy: -0.131 local terms energy: -126.616699 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -234.342399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.342399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.342399 (E_RNA) where: Base-Base interactions energy: -131.119 where: short stacking energy: -65.124 Base-Backbone interact. energy: 0.009 local terms energy: -103.232403 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -8.109 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: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -172.086525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.086525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.086525 (E_RNA) where: Base-Base interactions energy: -73.712 where: short stacking energy: -52.899 Base-Backbone interact. energy: -1.121 local terms energy: -97.253194 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -10.370 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: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -143.432733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.432733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.432733 (E_RNA) where: Base-Base interactions energy: -55.805 where: short stacking energy: -38.244 Base-Backbone interact. energy: -0.623 local terms energy: -87.005344 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: 1.839 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: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -166.794069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.794069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.794069 (E_RNA) where: Base-Base interactions energy: -86.439 where: short stacking energy: -45.729 Base-Backbone interact. energy: -0.337 local terms energy: -80.018678 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: 2.913 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: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -580.489550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.489550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.489550 (E_RNA) where: Base-Base interactions energy: -407.714 where: short stacking energy: -159.675 Base-Backbone interact. energy: -1.060 local terms energy: -171.716001 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -50.480 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: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -524.113650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.113650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.113650 (E_RNA) where: Base-Base interactions energy: -372.980 where: short stacking energy: -141.719 Base-Backbone interact. energy: -1.571 local terms energy: -149.562151 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -40.969 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: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -421.992813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.992813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.992813 (E_RNA) where: Base-Base interactions energy: -287.068 where: short stacking energy: -119.811 Base-Backbone interact. energy: 0.989 local terms energy: -135.914273 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -32.621 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: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -442.113002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.113002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.113002 (E_RNA) where: Base-Base interactions energy: -327.768 where: short stacking energy: -129.015 Base-Backbone interact. energy: 1.097 local terms energy: -115.535183 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -364.013080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.013080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.013080 (E_RNA) where: Base-Base interactions energy: -241.790 where: short stacking energy: -92.232 Base-Backbone interact. energy: -0.311 local terms energy: -121.911942 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -23.363 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: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -278.497661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.497661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.497661 (E_RNA) where: Base-Base interactions energy: -165.324 where: short stacking energy: -83.274 Base-Backbone interact. energy: -0.171 local terms energy: -113.002629 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -243.871622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.871622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.871622 (E_RNA) where: Base-Base interactions energy: -141.868 where: short stacking energy: -61.432 Base-Backbone interact. energy: -0.855 local terms energy: -101.149059 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -143.284149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.284149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.284149 (E_RNA) where: Base-Base interactions energy: -53.507 where: short stacking energy: -53.507 Base-Backbone interact. energy: 1.412 local terms energy: -92.297278 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -136.660985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.660985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.660985 (E_RNA) where: Base-Base interactions energy: -58.842 where: short stacking energy: -37.823 Base-Backbone interact. energy: -0.180 local terms energy: -77.638800 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: 6.239 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: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -123.907754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.907754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.907754 (E_RNA) where: Base-Base interactions energy: -41.102 where: short stacking energy: -32.326 Base-Backbone interact. energy: -0.092 local terms energy: -82.947340 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -569.669249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.669249 (E_RNA) where: Base-Base interactions energy: -409.812 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.008 local terms energy: -159.849436 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -50.618 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: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -514.269399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.269399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.269399 (E_RNA) where: Base-Base interactions energy: -363.761 where: short stacking energy: -145.910 Base-Backbone interact. energy: -0.818 local terms energy: -149.690158 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -456.300108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.300108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.300108 (E_RNA) where: Base-Base interactions energy: -317.603 where: short stacking energy: -122.315 Base-Backbone interact. energy: -0.432 local terms energy: -138.265116 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -33.518 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: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -443.467355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.467355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.467355 (E_RNA) where: Base-Base interactions energy: -302.774 where: short stacking energy: -122.924 Base-Backbone interact. energy: -1.297 local terms energy: -139.396535 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -397.413640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.413640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.413640 (E_RNA) where: Base-Base interactions energy: -270.643 where: short stacking energy: -102.883 Base-Backbone interact. energy: -0.529 local terms energy: -126.240844 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -26.587 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: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -290.058192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.058192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.058192 (E_RNA) where: Base-Base interactions energy: -162.966 where: short stacking energy: -74.484 Base-Backbone interact. energy: -0.637 local terms energy: -126.454582 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -9.692 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -256.598888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.598888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.598888 (E_RNA) where: Base-Base interactions energy: -145.152 where: short stacking energy: -62.614 Base-Backbone interact. energy: -0.725 local terms energy: -110.722016 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -12.090 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: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -154.465080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.465080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.465080 (E_RNA) where: Base-Base interactions energy: -56.272 where: short stacking energy: -48.396 Base-Backbone interact. energy: -0.293 local terms energy: -97.922860 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -136.869857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.869857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.869857 (E_RNA) where: Base-Base interactions energy: -63.653 where: short stacking energy: -30.740 Base-Backbone interact. energy: -0.548 local terms energy: -72.711946 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: 8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -136.667736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.667736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.667736 (E_RNA) where: Base-Base interactions energy: -60.476 where: short stacking energy: -47.216 Base-Backbone interact. energy: 0.210 local terms energy: -77.259615 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -558.866856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.866856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.866856 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.007 local terms energy: -160.233623 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -488.829946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.829946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.829946 (E_RNA) where: Base-Base interactions energy: -339.241 where: short stacking energy: -138.463 Base-Backbone interact. energy: -0.097 local terms energy: -149.491717 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -38.337 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: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -510.444426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.444426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.444426 (E_RNA) where: Base-Base interactions energy: -358.260 where: short stacking energy: -133.385 Base-Backbone interact. energy: -1.214 local terms energy: -150.971254 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -433.101731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.101731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.101731 (E_RNA) where: Base-Base interactions energy: -296.265 where: short stacking energy: -120.827 Base-Backbone interact. energy: -0.221 local terms energy: -136.616210 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -33.781 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -377.497487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.497487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.497487 (E_RNA) where: Base-Base interactions energy: -241.154 where: short stacking energy: -100.147 Base-Backbone interact. energy: -1.042 local terms energy: -135.301592 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -277.200196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.200196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.200196 (E_RNA) where: Base-Base interactions energy: -163.647 where: short stacking energy: -81.956 Base-Backbone interact. energy: -0.417 local terms energy: -113.590895 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -254.821419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.821419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.821419 (E_RNA) where: Base-Base interactions energy: -159.835 where: short stacking energy: -72.560 Base-Backbone interact. energy: 2.327 local terms energy: -97.313731 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -9.965 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: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -151.986083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.986083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.986083 (E_RNA) where: Base-Base interactions energy: -61.258 where: short stacking energy: -45.087 Base-Backbone interact. energy: -0.126 local terms energy: -90.602618 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -6.434 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: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -138.106698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.106698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.106698 (E_RNA) where: Base-Base interactions energy: -61.166 where: short stacking energy: -37.318 Base-Backbone interact. energy: -0.837 local terms energy: -76.103541 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: 2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -120.834449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.834449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.834449 (E_RNA) where: Base-Base interactions energy: -38.278 where: short stacking energy: -23.794 Base-Backbone interact. energy: -0.747 local terms energy: -81.809336 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: 9.776 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: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -578.581552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.581552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.581552 (E_RNA) where: Base-Base interactions energy: -403.769 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.000 local terms energy: -174.812152 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -52.028 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: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -485.831703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.831703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.831703 (E_RNA) where: Base-Base interactions energy: -341.578 where: short stacking energy: -127.893 Base-Backbone interact. energy: -0.128 local terms energy: -144.125971 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -36.788 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -505.196197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.196197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.196197 (E_RNA) where: Base-Base interactions energy: -363.638 where: short stacking energy: -149.974 Base-Backbone interact. energy: 0.321 local terms energy: -141.946200 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -425.422993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.422993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.422993 (E_RNA) where: Base-Base interactions energy: -294.512 where: short stacking energy: -110.913 Base-Backbone interact. energy: -0.356 local terms energy: -130.555171 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -34.722 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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -391.905259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.905259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.905259 (E_RNA) where: Base-Base interactions energy: -260.849 where: short stacking energy: -98.581 Base-Backbone interact. energy: -0.534 local terms energy: -130.521737 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -38.429 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: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -263.082537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.082537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.082537 (E_RNA) where: Base-Base interactions energy: -139.184 where: short stacking energy: -74.228 Base-Backbone interact. energy: -0.172 local terms energy: -124.210764 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -297.784324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.784324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.784324 (E_RNA) where: Base-Base interactions energy: -182.640 where: short stacking energy: -88.759 Base-Backbone interact. energy: -0.159 local terms energy: -114.985625 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -25.859 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: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -150.471303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.471303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.471303 (E_RNA) where: Base-Base interactions energy: -56.578 where: short stacking energy: -55.789 Base-Backbone interact. energy: -0.148 local terms energy: -93.744819 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -7.674 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: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -134.131570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.131570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.131570 (E_RNA) where: Base-Base interactions energy: -27.334 where: short stacking energy: -26.882 Base-Backbone interact. energy: -0.161 local terms energy: -106.636197 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -17.219 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: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -141.662131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.662131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.662131 (E_RNA) where: Base-Base interactions energy: -64.742 where: short stacking energy: -22.819 Base-Backbone interact. energy: -0.164 local terms energy: -76.756210 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: 7.606 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: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -569.764580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.764580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.764580 (E_RNA) where: Base-Base interactions energy: -411.568 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.006 local terms energy: -159.395373 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -49.190 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: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -526.627394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.627394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.627394 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -143.145 Base-Backbone interact. energy: 0.463 local terms energy: -157.252021 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -44.473 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: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -477.588657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.588657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.588657 (E_RNA) where: Base-Base interactions energy: -338.943 where: short stacking energy: -122.218 Base-Backbone interact. energy: 0.760 local terms energy: -139.405618 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -37.139 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: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -430.089053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.089053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.089053 (E_RNA) where: Base-Base interactions energy: -288.042 where: short stacking energy: -129.959 Base-Backbone interact. energy: -0.644 local terms energy: -141.402835 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -42.658 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: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -402.200169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.200169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.200169 (E_RNA) where: Base-Base interactions energy: -287.031 where: short stacking energy: -115.270 Base-Backbone interact. energy: -0.240 local terms energy: -114.929192 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -30.143 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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -271.940546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.940546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.940546 (E_RNA) where: Base-Base interactions energy: -167.908 where: short stacking energy: -60.750 Base-Backbone interact. energy: -0.102 local terms energy: -103.929960 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -15.756 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: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -277.889119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.889119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.889119 (E_RNA) where: Base-Base interactions energy: -157.098 where: short stacking energy: -84.922 Base-Backbone interact. energy: 0.415 local terms energy: -121.206003 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -146.856309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.856309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.856309 (E_RNA) where: Base-Base interactions energy: -57.440 where: short stacking energy: -52.146 Base-Backbone interact. energy: -0.722 local terms energy: -88.693560 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -140.218011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.218011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.218011 (E_RNA) where: Base-Base interactions energy: -55.490 where: short stacking energy: -36.498 Base-Backbone interact. energy: -0.157 local terms energy: -84.571310 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: 7.349 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: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -130.331089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.331089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.331089 (E_RNA) where: Base-Base interactions energy: -58.074 where: short stacking energy: -27.574 Base-Backbone interact. energy: 1.843 local terms energy: -74.099816 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: 3.820 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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -564.135757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.135757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.135757 (E_RNA) where: Base-Base interactions energy: -401.330 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.013 local terms energy: -162.792370 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.066 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: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -529.678063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.678063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.678063 (E_RNA) where: Base-Base interactions energy: -371.533 where: short stacking energy: -152.001 Base-Backbone interact. energy: -0.365 local terms energy: -157.780238 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -45.441 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: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -480.366097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.366097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.366097 (E_RNA) where: Base-Base interactions energy: -333.282 where: short stacking energy: -130.454 Base-Backbone interact. energy: -0.134 local terms energy: -146.950060 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -35.801 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -435.275935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.275935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.275935 (E_RNA) where: Base-Base interactions energy: -304.157 where: short stacking energy: -126.909 Base-Backbone interact. energy: 0.376 local terms energy: -131.494810 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -30.104 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: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -389.299467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.299467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.299467 (E_RNA) where: Base-Base interactions energy: -256.185 where: short stacking energy: -110.478 Base-Backbone interact. energy: -0.886 local terms energy: -132.432645 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -269.140886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.140886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.140886 (E_RNA) where: Base-Base interactions energy: -155.320 where: short stacking energy: -67.459 Base-Backbone interact. energy: -0.343 local terms energy: -113.478138 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.784 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -264.602504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.602504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.602504 (E_RNA) where: Base-Base interactions energy: -161.464 where: short stacking energy: -78.457 Base-Backbone interact. energy: -0.894 local terms energy: -102.244081 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -21.292 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -149.646878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.646878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.646878 (E_RNA) where: Base-Base interactions energy: -67.238 where: short stacking energy: -46.790 Base-Backbone interact. energy: -0.654 local terms energy: -81.755081 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -2.217 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: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -169.664512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.664512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.664512 (E_RNA) where: Base-Base interactions energy: -89.509 where: short stacking energy: -29.287 Base-Backbone interact. energy: -1.034 local terms energy: -79.121784 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: 5.765 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: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -131.733282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.733282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.733282 (E_RNA) where: Base-Base interactions energy: -60.715 where: short stacking energy: -43.493 Base-Backbone interact. energy: -1.762 local terms energy: -69.256247 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: 4.476 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: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -567.370168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.370168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.370168 (E_RNA) where: Base-Base interactions energy: -403.093 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.608 local terms energy: -163.669035 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -525.517014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.517014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.517014 (E_RNA) where: Base-Base interactions energy: -374.644 where: short stacking energy: -153.116 Base-Backbone interact. energy: -1.143 local terms energy: -149.730296 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -45.413 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -473.463115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.463115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.463115 (E_RNA) where: Base-Base interactions energy: -322.413 where: short stacking energy: -125.738 Base-Backbone interact. energy: -0.538 local terms energy: -150.512477 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -33.403 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -445.733718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.733718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.733718 (E_RNA) where: Base-Base interactions energy: -298.567 where: short stacking energy: -135.935 Base-Backbone interact. energy: -0.334 local terms energy: -146.832708 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -41.134 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: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -380.323258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.323258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.323258 (E_RNA) where: Base-Base interactions energy: -257.703 where: short stacking energy: -93.989 Base-Backbone interact. energy: 0.434 local terms energy: -123.054474 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -28.301 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: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -261.870502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.870502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.870502 (E_RNA) where: Base-Base interactions energy: -148.680 where: short stacking energy: -73.242 Base-Backbone interact. energy: 0.536 local terms energy: -113.726824 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -16.296 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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -243.506014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.506014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.506014 (E_RNA) where: Base-Base interactions energy: -142.636 where: short stacking energy: -68.008 Base-Backbone interact. energy: -0.597 local terms energy: -100.272483 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -14.625 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: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -207.840945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.840945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.840945 (E_RNA) where: Base-Base interactions energy: -119.909 where: short stacking energy: -54.019 Base-Backbone interact. energy: -1.846 local terms energy: -86.085905 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -150.853254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.853254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.853254 (E_RNA) where: Base-Base interactions energy: -64.169 where: short stacking energy: -58.907 Base-Backbone interact. energy: -0.165 local terms energy: -86.519403 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -10.624 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: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -119.385717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.385717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.385717 (E_RNA) where: Base-Base interactions energy: -40.350 where: short stacking energy: -22.101 Base-Backbone interact. energy: 1.813 local terms energy: -82.104848 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: 7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -566.285154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.285154 (E_RNA) where: Base-Base interactions energy: -401.515 where: short stacking energy: -154.091 Base-Backbone interact. energy: -0.345 local terms energy: -164.425228 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -45.916 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: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -514.477663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.477663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.477663 (E_RNA) where: Base-Base interactions energy: -372.560 where: short stacking energy: -145.112 Base-Backbone interact. energy: -0.323 local terms energy: -142.283785 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -479.710629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.710629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.710629 (E_RNA) where: Base-Base interactions energy: -330.938 where: short stacking energy: -132.184 Base-Backbone interact. energy: -0.303 local terms energy: -148.469526 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -39.834 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: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -477.748218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.748218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.748218 (E_RNA) where: Base-Base interactions energy: -336.221 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.609 local terms energy: -140.917535 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -379.038068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.038068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.038068 (E_RNA) where: Base-Base interactions energy: -262.198 where: short stacking energy: -94.359 Base-Backbone interact. energy: -0.738 local terms energy: -116.101990 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -28.864 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: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -270.877319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.877319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.877319 (E_RNA) where: Base-Base interactions energy: -163.531 where: short stacking energy: -82.857 Base-Backbone interact. energy: -0.394 local terms energy: -106.952545 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -271.592778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.592778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.592778 (E_RNA) where: Base-Base interactions energy: -156.233 where: short stacking energy: -90.113 Base-Backbone interact. energy: -0.264 local terms energy: -115.096074 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -22.520 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -242.882608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.882608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.882608 (E_RNA) where: Base-Base interactions energy: -147.919 where: short stacking energy: -59.008 Base-Backbone interact. energy: -0.291 local terms energy: -94.672857 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -2.067 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: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -144.231154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.231154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.231154 (E_RNA) where: Base-Base interactions energy: -49.061 where: short stacking energy: -34.225 Base-Backbone interact. energy: -0.383 local terms energy: -94.787638 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: 0.574 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: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -121.503811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.503811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.503811 (E_RNA) where: Base-Base interactions energy: -43.089 where: short stacking energy: -37.138 Base-Backbone interact. energy: -0.504 local terms energy: -77.910304 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -3.091 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: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -560.411139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.411139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.411139 (E_RNA) where: Base-Base interactions energy: -406.407 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.321 local terms energy: -153.683086 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -47.735 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: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -519.272000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.272000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.272000 (E_RNA) where: Base-Base interactions energy: -373.352 where: short stacking energy: -147.439 Base-Backbone interact. energy: 0.203 local terms energy: -146.123176 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -41.718 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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -462.121667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.121667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.121667 (E_RNA) where: Base-Base interactions energy: -313.998 where: short stacking energy: -126.327 Base-Backbone interact. energy: -0.295 local terms energy: -147.829058 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -478.896308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.896308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.896308 (E_RNA) where: Base-Base interactions energy: -338.457 where: short stacking energy: -133.917 Base-Backbone interact. energy: -0.928 local terms energy: -139.511297 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -37.716 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: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -379.346201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.346201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.346201 (E_RNA) where: Base-Base interactions energy: -256.512 where: short stacking energy: -96.756 Base-Backbone interact. energy: 0.896 local terms energy: -123.729715 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -26.700 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: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -285.616407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.616407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.616407 (E_RNA) where: Base-Base interactions energy: -163.214 where: short stacking energy: -63.954 Base-Backbone interact. energy: -0.194 local terms energy: -122.208577 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -15.397 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: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -248.081480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.081480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.081480 (E_RNA) where: Base-Base interactions energy: -133.505 where: short stacking energy: -65.031 Base-Backbone interact. energy: 0.823 local terms energy: -115.542576 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -248.403564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.403564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.403564 (E_RNA) where: Base-Base interactions energy: -145.690 where: short stacking energy: -68.457 Base-Backbone interact. energy: 3.250 local terms energy: -105.964051 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -9.651 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: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -146.711411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.711411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.711411 (E_RNA) where: Base-Base interactions energy: -58.389 where: short stacking energy: -41.224 Base-Backbone interact. energy: -0.949 local terms energy: -87.372805 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: 0.331 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: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -118.285954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.285954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.285954 (E_RNA) where: Base-Base interactions energy: -45.860 where: short stacking energy: -40.995 Base-Backbone interact. energy: 0.487 local terms energy: -72.912801 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -556.715363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.715363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.715363 (E_RNA) where: Base-Base interactions energy: -403.899 where: short stacking energy: -157.480 Base-Backbone interact. energy: 0.539 local terms energy: -153.355509 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -519.851398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.851398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.851398 (E_RNA) where: Base-Base interactions energy: -370.949 where: short stacking energy: -146.022 Base-Backbone interact. energy: -0.850 local terms energy: -148.052457 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -500.196632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.196632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.196632 (E_RNA) where: Base-Base interactions energy: -354.463 where: short stacking energy: -135.553 Base-Backbone interact. energy: -0.082 local terms energy: -145.650962 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -37.797 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: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -500.309706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.309706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.309706 (E_RNA) where: Base-Base interactions energy: -351.262 where: short stacking energy: -142.074 Base-Backbone interact. energy: -0.835 local terms energy: -148.212531 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -44.867 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: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -386.770884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.770884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.770884 (E_RNA) where: Base-Base interactions energy: -255.261 where: short stacking energy: -106.120 Base-Backbone interact. energy: 0.091 local terms energy: -131.600576 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -31.410 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -267.953804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.953804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.953804 (E_RNA) where: Base-Base interactions energy: -154.739 where: short stacking energy: -82.313 Base-Backbone interact. energy: 0.094 local terms energy: -113.627265 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -277.219982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.219982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.219982 (E_RNA) where: Base-Base interactions energy: -176.362 where: short stacking energy: -76.173 Base-Backbone interact. energy: -0.890 local terms energy: -99.967908 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -2.897 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: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -199.706320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.706320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.706320 (E_RNA) where: Base-Base interactions energy: -94.640 where: short stacking energy: -52.561 Base-Backbone interact. energy: -1.323 local terms energy: -104.160798 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -147.773828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.773828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.773828 (E_RNA) where: Base-Base interactions energy: -83.024 where: short stacking energy: -48.688 Base-Backbone interact. energy: -0.456 local terms energy: -64.293183 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: 1.692 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: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -122.091076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.091076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.091076 (E_RNA) where: Base-Base interactions energy: -41.202 where: short stacking energy: -18.879 Base-Backbone interact. energy: -1.261 local terms energy: -79.627578 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -11.473 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -562.635813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.635813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.635813 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.482 local terms energy: -160.553660 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -48.047 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: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -513.898454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.898454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.898454 (E_RNA) where: Base-Base interactions energy: -363.423 where: short stacking energy: -138.294 Base-Backbone interact. energy: 0.257 local terms energy: -150.733014 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -510.089351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.089351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.089351 (E_RNA) where: Base-Base interactions energy: -367.741 where: short stacking energy: -144.802 Base-Backbone interact. energy: -0.006 local terms energy: -142.342859 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -539.970737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.970737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.970737 (E_RNA) where: Base-Base interactions energy: -385.323 where: short stacking energy: -149.438 Base-Backbone interact. energy: -0.152 local terms energy: -154.496123 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -47.114 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: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -374.546719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.546719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.546719 (E_RNA) where: Base-Base interactions energy: -265.737 where: short stacking energy: -104.216 Base-Backbone interact. energy: 0.553 local terms energy: -109.363261 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -11.431 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: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -288.464766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.464766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.464766 (E_RNA) where: Base-Base interactions energy: -183.545 where: short stacking energy: -77.485 Base-Backbone interact. energy: 0.173 local terms energy: -105.092084 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -261.320308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.320308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.320308 (E_RNA) where: Base-Base interactions energy: -156.365 where: short stacking energy: -65.745 Base-Backbone interact. energy: 0.115 local terms energy: -105.211029 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -12.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -155.293282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.293282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.293282 (E_RNA) where: Base-Base interactions energy: -61.369 where: short stacking energy: -40.701 Base-Backbone interact. energy: -0.313 local terms energy: -93.612077 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -2.117 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: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -131.410823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.410823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.410823 (E_RNA) where: Base-Base interactions energy: -43.657 where: short stacking energy: -30.551 Base-Backbone interact. energy: -0.120 local terms energy: -87.633310 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: 5.325 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: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -121.850706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.850706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.850706 (E_RNA) where: Base-Base interactions energy: -37.583 where: short stacking energy: -36.791 Base-Backbone interact. energy: -0.130 local terms energy: -84.137657 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -558.396332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.396332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.396332 (E_RNA) where: Base-Base interactions energy: -399.288 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.007 local terms energy: -159.100733 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -521.179775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.179775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.179775 (E_RNA) where: Base-Base interactions energy: -368.455 where: short stacking energy: -140.612 Base-Backbone interact. energy: -0.082 local terms energy: -153.054011 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -538.479581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.479581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.479581 (E_RNA) where: Base-Base interactions energy: -384.479 where: short stacking energy: -149.869 Base-Backbone interact. energy: -0.066 local terms energy: -153.934690 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -43.905 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: 62 Temperature: 1.050000 Total energy: -518.202468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.202468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.202468 (E_RNA) where: Base-Base interactions energy: -381.198 where: short stacking energy: -143.787 Base-Backbone interact. energy: -0.006 local terms energy: -136.999411 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -41.399 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: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -381.598698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.598698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.598698 (E_RNA) where: Base-Base interactions energy: -260.745 where: short stacking energy: -101.199 Base-Backbone interact. energy: -1.296 local terms energy: -119.557088 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -12.276 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: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -258.131334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.131334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.131334 (E_RNA) where: Base-Base interactions energy: -162.879 where: short stacking energy: -87.808 Base-Backbone interact. energy: -1.005 local terms energy: -94.247673 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -17.067 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: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -255.168210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.168210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.168210 (E_RNA) where: Base-Base interactions energy: -141.594 where: short stacking energy: -68.725 Base-Backbone interact. energy: 1.568 local terms energy: -115.142449 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -21.958 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -204.069983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.069983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.069983 (E_RNA) where: Base-Base interactions energy: -121.300 where: short stacking energy: -48.758 Base-Backbone interact. energy: -0.165 local terms energy: -82.604482 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -10.810 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: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -145.970935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.970935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.970935 (E_RNA) where: Base-Base interactions energy: -55.405 where: short stacking energy: -51.080 Base-Backbone interact. energy: 0.302 local terms energy: -90.868056 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: 0.526 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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -142.293839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.293839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.293839 (E_RNA) where: Base-Base interactions energy: -60.884 where: short stacking energy: -40.654 Base-Backbone interact. energy: 1.423 local terms energy: -82.832311 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -565.691639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.691639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.691639 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.004 local terms energy: -160.111223 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -552.757991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.757991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.757991 (E_RNA) where: Base-Base interactions energy: -391.379 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.001 local terms energy: -161.378473 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -502.667802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.667802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.667802 (E_RNA) where: Base-Base interactions energy: -347.091 where: short stacking energy: -138.209 Base-Backbone interact. energy: 0.072 local terms energy: -155.648375 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -520.434435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.434435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.434435 (E_RNA) where: Base-Base interactions energy: -376.857 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.010 local terms energy: -143.567888 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -371.693339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.693339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.693339 (E_RNA) where: Base-Base interactions energy: -255.414 where: short stacking energy: -98.318 Base-Backbone interact. energy: -0.162 local terms energy: -116.292368 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -284.835708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.835708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.835708 (E_RNA) where: Base-Base interactions energy: -167.548 where: short stacking energy: -74.206 Base-Backbone interact. energy: -1.246 local terms energy: -116.041324 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -239.888661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.888661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.888661 (E_RNA) where: Base-Base interactions energy: -127.838 where: short stacking energy: -65.993 Base-Backbone interact. energy: -0.986 local terms energy: -111.064061 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -17.672 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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -141.509857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.509857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.509857 (E_RNA) where: Base-Base interactions energy: -44.693 where: short stacking energy: -41.334 Base-Backbone interact. energy: -0.514 local terms energy: -96.303354 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -3.871 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -166.123200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.123200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.123200 (E_RNA) where: Base-Base interactions energy: -84.022 where: short stacking energy: -39.675 Base-Backbone interact. energy: -0.512 local terms energy: -81.589262 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -4.108 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: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -132.739352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.739352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.739352 (E_RNA) where: Base-Base interactions energy: -49.250 where: short stacking energy: -37.221 Base-Backbone interact. energy: -0.291 local terms energy: -83.198491 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -0.666 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: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -556.913746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913746 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.004 local terms energy: -160.887938 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -44.767 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: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -559.100496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.100496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.100496 (E_RNA) where: Base-Base interactions energy: -397.597 where: short stacking energy: -150.320 Base-Backbone interact. energy: -0.316 local terms energy: -161.278859 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -508.859603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.859603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.859603 (E_RNA) where: Base-Base interactions energy: -354.760 where: short stacking energy: -137.265 Base-Backbone interact. energy: -0.377 local terms energy: -153.722591 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -41.718 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: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -532.126348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.126348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.126348 (E_RNA) where: Base-Base interactions energy: -378.510 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.005 local terms energy: -153.611320 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.161 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: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -338.746899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.746899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.746899 (E_RNA) where: Base-Base interactions energy: -231.275 where: short stacking energy: -76.956 Base-Backbone interact. energy: -0.183 local terms energy: -107.288837 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -320.735722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.735722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.735722 (E_RNA) where: Base-Base interactions energy: -201.395 where: short stacking energy: -87.971 Base-Backbone interact. energy: -1.471 local terms energy: -117.869808 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -21.202 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: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -238.774580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.774580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.774580 (E_RNA) where: Base-Base interactions energy: -140.917 where: short stacking energy: -64.925 Base-Backbone interact. energy: -0.080 local terms energy: -97.778073 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -12.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -136.535500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.535500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.535500 (E_RNA) where: Base-Base interactions energy: -46.290 where: short stacking energy: -38.755 Base-Backbone interact. energy: 0.132 local terms energy: -90.377053 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -0.739 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: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -149.221843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.221843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.221843 (E_RNA) where: Base-Base interactions energy: -42.464 where: short stacking energy: -42.464 Base-Backbone interact. energy: -0.345 local terms energy: -106.412957 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -6.003 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -129.207220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.207220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.207220 (E_RNA) where: Base-Base interactions energy: -50.784 where: short stacking energy: -45.152 Base-Backbone interact. energy: -0.260 local terms energy: -78.163618 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: 1.724 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: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -570.250504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.250504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.250504 (E_RNA) where: Base-Base interactions energy: -405.146 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.247 local terms energy: -164.857352 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -514.978194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.978194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.978194 (E_RNA) where: Base-Base interactions energy: -360.721 where: short stacking energy: -142.237 Base-Backbone interact. energy: -0.203 local terms energy: -154.054384 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -43.849 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: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -550.872450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.872450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.872450 (E_RNA) where: Base-Base interactions energy: -397.307 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.001 local terms energy: -153.565005 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -545.931271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.931271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.931271 (E_RNA) where: Base-Base interactions energy: -387.727 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.000 local terms energy: -158.203621 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -50.224 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: 65 Temperature: 1.100000 Total energy: -329.561840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.561840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.561840 (E_RNA) where: Base-Base interactions energy: -224.727 where: short stacking energy: -98.862 Base-Backbone interact. energy: -0.996 local terms energy: -103.839140 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -23.747 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: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -321.805185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.805185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.805185 (E_RNA) where: Base-Base interactions energy: -206.813 where: short stacking energy: -89.098 Base-Backbone interact. energy: -0.723 local terms energy: -114.269449 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -16.406 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: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -236.677959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.677959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.677959 (E_RNA) where: Base-Base interactions energy: -149.128 where: short stacking energy: -57.861 Base-Backbone interact. energy: -1.544 local terms energy: -88.155758 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -12.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -142.729815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.729815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.729815 (E_RNA) where: Base-Base interactions energy: -53.663 where: short stacking energy: -39.181 Base-Backbone interact. energy: -0.767 local terms energy: -89.004398 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -135.468451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.468451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.468451 (E_RNA) where: Base-Base interactions energy: -52.407 where: short stacking energy: -30.913 Base-Backbone interact. energy: -0.604 local terms energy: -82.456622 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -3.513 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: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -136.043589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.043589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.043589 (E_RNA) where: Base-Base interactions energy: -41.259 where: short stacking energy: -39.253 Base-Backbone interact. energy: 3.468 local terms energy: -98.253472 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -570.156100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.156100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.156100 (E_RNA) where: Base-Base interactions energy: -405.672 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.001 local terms energy: -164.482912 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -519.881043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.881043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.881043 (E_RNA) where: Base-Base interactions energy: -358.070 where: short stacking energy: -140.115 Base-Backbone interact. energy: -0.014 local terms energy: -161.797131 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -551.772904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.772904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.772904 (E_RNA) where: Base-Base interactions energy: -394.777 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.030 local terms energy: -156.965728 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -544.978142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.978142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.978142 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -150.544 Base-Backbone interact. energy: -0.018 local terms energy: -164.965525 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -48.638 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: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -332.101018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.101018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.101018 (E_RNA) where: Base-Base interactions energy: -217.169 where: short stacking energy: -101.922 Base-Backbone interact. energy: -0.172 local terms energy: -114.760561 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -11.324 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -327.804593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.804593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.804593 (E_RNA) where: Base-Base interactions energy: -197.002 where: short stacking energy: -83.103 Base-Backbone interact. energy: -0.582 local terms energy: -130.220705 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -20.498 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: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -226.445484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.445484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.445484 (E_RNA) where: Base-Base interactions energy: -133.451 where: short stacking energy: -67.164 Base-Backbone interact. energy: -0.713 local terms energy: -92.281659 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -11.853 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: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -141.117734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.117734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.117734 (E_RNA) where: Base-Base interactions energy: -69.358 where: short stacking energy: -34.408 Base-Backbone interact. energy: 1.123 local terms energy: -72.882984 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: 6.519 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -120.585613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.585613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.585613 (E_RNA) where: Base-Base interactions energy: -43.934 where: short stacking energy: -26.511 Base-Backbone interact. energy: -1.161 local terms energy: -75.490841 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -7.819 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -127.724651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.724651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.724651 (E_RNA) where: Base-Base interactions energy: -39.973 where: short stacking energy: -32.254 Base-Backbone interact. energy: -0.290 local terms energy: -87.585978 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -16.028 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: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -565.428374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.428374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.428374 (E_RNA) where: Base-Base interactions energy: -408.112 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.000 local terms energy: -157.315601 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -48.408 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -551.398183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.398183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.398183 (E_RNA) where: Base-Base interactions energy: -400.970 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.043 local terms energy: -150.385282 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -45.613 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: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -550.894882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.894882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.894882 (E_RNA) where: Base-Base interactions energy: -396.060 where: short stacking energy: -146.036 Base-Backbone interact. energy: -0.002 local terms energy: -154.832288 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -530.692225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.692225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.692225 (E_RNA) where: Base-Base interactions energy: -385.071 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.487 local terms energy: -145.133872 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -335.789215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.789215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.789215 (E_RNA) where: Base-Base interactions energy: -218.039 where: short stacking energy: -109.758 Base-Backbone interact. energy: 1.673 local terms energy: -119.423645 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -23.009 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -263.556467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.556467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.556467 (E_RNA) where: Base-Base interactions energy: -153.435 where: short stacking energy: -65.781 Base-Backbone interact. energy: -0.405 local terms energy: -109.716597 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -14.108 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: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -305.300756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.300756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.300756 (E_RNA) where: Base-Base interactions energy: -197.161 where: short stacking energy: -82.277 Base-Backbone interact. energy: 3.337 local terms energy: -111.549074 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -139.169469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.169469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.169469 (E_RNA) where: Base-Base interactions energy: -61.076 where: short stacking energy: -39.887 Base-Backbone interact. energy: 1.306 local terms energy: -79.399695 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: 2.099 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: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -132.192584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.192584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.192584 (E_RNA) where: Base-Base interactions energy: -46.831 where: short stacking energy: -43.206 Base-Backbone interact. energy: -0.471 local terms energy: -85.480633 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: 1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -144.204925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.204925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.204925 (E_RNA) where: Base-Base interactions energy: -59.198 where: short stacking energy: -29.741 Base-Backbone interact. energy: -0.379 local terms energy: -85.542434 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: 1.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -549.897079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.897079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.897079 (E_RNA) where: Base-Base interactions energy: -386.852 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.045 local terms energy: -162.999832 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.625 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: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -561.992371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.992371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.992371 (E_RNA) where: Base-Base interactions energy: -402.657 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.027 local terms energy: -159.308382 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -47.551 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: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -555.552207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.552207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.552207 (E_RNA) where: Base-Base interactions energy: -398.085 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.037 local terms energy: -157.429840 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -44.813 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: 68 Temperature: 1.050000 Total energy: -537.257952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.257952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.257952 (E_RNA) where: Base-Base interactions energy: -384.129 where: short stacking energy: -145.231 Base-Backbone interact. energy: -0.018 local terms energy: -153.110691 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -362.707719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.707719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.707719 (E_RNA) where: Base-Base interactions energy: -246.750 where: short stacking energy: -108.901 Base-Backbone interact. energy: -0.240 local terms energy: -115.717609 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -22.442 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: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -272.565666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.565666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.565666 (E_RNA) where: Base-Base interactions energy: -153.503 where: short stacking energy: -73.406 Base-Backbone interact. energy: -0.669 local terms energy: -118.774508 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -276.373688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.373688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.373688 (E_RNA) where: Base-Base interactions energy: -169.854 where: short stacking energy: -69.341 Base-Backbone interact. energy: -0.483 local terms energy: -106.036442 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -15.690 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: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -149.486255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.486255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.486255 (E_RNA) where: Base-Base interactions energy: -55.630 where: short stacking energy: -38.610 Base-Backbone interact. energy: -0.876 local terms energy: -92.980789 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -3.795 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: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -136.031354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.031354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.031354 (E_RNA) where: Base-Base interactions energy: -67.946 where: short stacking energy: -41.412 Base-Backbone interact. energy: -1.558 local terms energy: -66.527485 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: 4.016 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: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -154.070871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.070871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.070871 (E_RNA) where: Base-Base interactions energy: -79.531 where: short stacking energy: -36.435 Base-Backbone interact. energy: -0.212 local terms energy: -74.328689 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: 0.009 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: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -564.463816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.463816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.463816 (E_RNA) where: Base-Base interactions energy: -406.717 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.460 local terms energy: -157.287072 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -49.593 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: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -552.943512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.943512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.943512 (E_RNA) where: Base-Base interactions energy: -394.674 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.047 local terms energy: -158.222819 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.555 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: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -564.789551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.789551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.789551 (E_RNA) where: Base-Base interactions energy: -397.191 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.001 local terms energy: -167.597800 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.342 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: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -546.124027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.124027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.124027 (E_RNA) where: Base-Base interactions energy: -390.068 where: short stacking energy: -140.566 Base-Backbone interact. energy: -0.911 local terms energy: -155.144836 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -47.561 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -398.374807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.374807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.374807 (E_RNA) where: Base-Base interactions energy: -266.419 where: short stacking energy: -103.523 Base-Backbone interact. energy: -0.153 local terms energy: -131.803119 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -21.805 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: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -285.274628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.274628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.274628 (E_RNA) where: Base-Base interactions energy: -174.429 where: short stacking energy: -92.719 Base-Backbone interact. energy: -0.357 local terms energy: -112.904823 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -269.116531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.116531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.116531 (E_RNA) where: Base-Base interactions energy: -173.531 where: short stacking energy: -75.409 Base-Backbone interact. energy: 0.082 local terms energy: -95.667248 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -12.494 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: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -194.925219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.925219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.925219 (E_RNA) where: Base-Base interactions energy: -96.431 where: short stacking energy: -47.915 Base-Backbone interact. energy: -0.805 local terms energy: -97.688423 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: 1.808 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: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -133.115842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.115842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.115842 (E_RNA) where: Base-Base interactions energy: -45.863 where: short stacking energy: -37.090 Base-Backbone interact. energy: 1.507 local terms energy: -88.760184 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -3.879 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: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -123.565949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.565949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.565949 (E_RNA) where: Base-Base interactions energy: -41.937 where: short stacking energy: -27.615 Base-Backbone interact. energy: -0.819 local terms energy: -80.810238 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: 3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -558.826326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.826326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.826326 (E_RNA) where: Base-Base interactions energy: -396.628 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.062 local terms energy: -162.631442 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -548.249648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.249648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.249648 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.051 local terms energy: -146.455673 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -538.762216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.762216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.762216 (E_RNA) where: Base-Base interactions energy: -389.799 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.897 local terms energy: -148.066417 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -42.640 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: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -547.292633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.292633 (E_RNA) where: Base-Base interactions energy: -396.746 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.004 local terms energy: -150.542006 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -48.832 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: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -385.903908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.903908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.903908 (E_RNA) where: Base-Base interactions energy: -268.881 where: short stacking energy: -107.445 Base-Backbone interact. energy: -0.189 local terms energy: -116.833750 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -11.594 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: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -289.300458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.300458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.300458 (E_RNA) where: Base-Base interactions energy: -184.115 where: short stacking energy: -73.547 Base-Backbone interact. energy: 1.938 local terms energy: -107.933404 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -244.668111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.668111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.668111 (E_RNA) where: Base-Base interactions energy: -133.909 where: short stacking energy: -63.752 Base-Backbone interact. energy: -1.304 local terms energy: -109.454865 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -169.495828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.495828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.495828 (E_RNA) where: Base-Base interactions energy: -80.491 where: short stacking energy: -36.960 Base-Backbone interact. energy: -0.727 local terms energy: -88.277955 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: 0.083 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: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -132.811482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.811482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.811482 (E_RNA) where: Base-Base interactions energy: -64.727 where: short stacking energy: -32.094 Base-Backbone interact. energy: -0.204 local terms energy: -67.879900 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: 4.618 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: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -120.302608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.302608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.302608 (E_RNA) where: Base-Base interactions energy: -48.081 where: short stacking energy: -29.182 Base-Backbone interact. energy: -1.580 local terms energy: -70.641604 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: 11.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -557.485495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.485495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.485495 (E_RNA) where: Base-Base interactions energy: -401.632 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.084 local terms energy: -155.769480 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -44.422 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: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -553.003765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.003765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.003765 (E_RNA) where: Base-Base interactions energy: -389.527 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.007 local terms energy: -163.469067 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -47.903 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: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -554.182317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.182317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.182317 (E_RNA) where: Base-Base interactions energy: -394.982 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.047 local terms energy: -159.153417 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -51.305 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: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -548.419210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.419210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.419210 (E_RNA) where: Base-Base interactions energy: -392.837 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.281 local terms energy: -155.300883 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -407.060963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.060963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.060963 (E_RNA) where: Base-Base interactions energy: -276.002 where: short stacking energy: -106.604 Base-Backbone interact. energy: -0.170 local terms energy: -130.889163 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -286.523990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.523990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.523990 (E_RNA) where: Base-Base interactions energy: -158.926 where: short stacking energy: -75.033 Base-Backbone interact. energy: -1.096 local terms energy: -126.501844 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -18.476 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: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -246.845022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.845022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.845022 (E_RNA) where: Base-Base interactions energy: -150.690 where: short stacking energy: -64.869 Base-Backbone interact. energy: -1.231 local terms energy: -95.242200 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -10.772 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: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -150.100173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.100173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.100173 (E_RNA) where: Base-Base interactions energy: -54.908 where: short stacking energy: -42.833 Base-Backbone interact. energy: 0.228 local terms energy: -95.419657 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: 1.515 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: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -134.315056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.315056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.315056 (E_RNA) where: Base-Base interactions energy: -57.767 where: short stacking energy: -41.235 Base-Backbone interact. energy: 0.282 local terms energy: -77.012808 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -133.911906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.911906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.911906 (E_RNA) where: Base-Base interactions energy: -59.347 where: short stacking energy: -39.070 Base-Backbone interact. energy: 0.019 local terms energy: -75.902918 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: 4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -558.083836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.083836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.083836 (E_RNA) where: Base-Base interactions energy: -401.045 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.001 local terms energy: -157.038446 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -555.243582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.243582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.243582 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -153.683 Base-Backbone interact. energy: -0.006 local terms energy: -163.119152 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -544.275659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.275659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.275659 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.005 local terms energy: -151.681536 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -47.144 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: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -542.547932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.547932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.547932 (E_RNA) where: Base-Base interactions energy: -387.314 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.166 local terms energy: -155.066989 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -428.064858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.064858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.064858 (E_RNA) where: Base-Base interactions energy: -286.795 where: short stacking energy: -115.946 Base-Backbone interact. energy: -0.228 local terms energy: -142.011713 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -276.248932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.248932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.248932 (E_RNA) where: Base-Base interactions energy: -165.143 where: short stacking energy: -78.602 Base-Backbone interact. energy: -0.387 local terms energy: -110.718733 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -18.367 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: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -232.277155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.277155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.277155 (E_RNA) where: Base-Base interactions energy: -130.517 where: short stacking energy: -51.601 Base-Backbone interact. energy: -1.517 local terms energy: -100.243257 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -162.015643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.015643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.015643 (E_RNA) where: Base-Base interactions energy: -79.284 where: short stacking energy: -36.028 Base-Backbone interact. energy: 0.393 local terms energy: -83.125115 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: 6.981 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -132.900165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.900165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.900165 (E_RNA) where: Base-Base interactions energy: -51.086 where: short stacking energy: -40.594 Base-Backbone interact. energy: 1.479 local terms energy: -83.863501 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -135.695308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.695308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.695308 (E_RNA) where: Base-Base interactions energy: -50.010 where: short stacking energy: -43.658 Base-Backbone interact. energy: -1.651 local terms energy: -85.757459 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: 4.280 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: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -570.648341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.648341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648341 (E_RNA) where: Base-Base interactions energy: -397.162 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.001 local terms energy: -173.484892 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.631 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -549.591026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.591026 (E_RNA) where: Base-Base interactions energy: -399.669 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.875 local terms energy: -150.442068 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -544.866575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.866575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.866575 (E_RNA) where: Base-Base interactions energy: -387.874 where: short stacking energy: -155.097 Base-Backbone interact. energy: -0.001 local terms energy: -156.991254 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.316 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: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -538.980454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.980454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.980454 (E_RNA) where: Base-Base interactions energy: -397.314 where: short stacking energy: -154.113 Base-Backbone interact. energy: -1.021 local terms energy: -140.645292 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -459.126283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.126283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.126283 (E_RNA) where: Base-Base interactions energy: -321.946 where: short stacking energy: -134.154 Base-Backbone interact. energy: -0.014 local terms energy: -137.166273 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -264.214209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.214209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.214209 (E_RNA) where: Base-Base interactions energy: -146.843 where: short stacking energy: -73.828 Base-Backbone interact. energy: 0.895 local terms energy: -118.266245 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -14.669 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: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -262.713132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.713132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.713132 (E_RNA) where: Base-Base interactions energy: -148.868 where: short stacking energy: -79.218 Base-Backbone interact. energy: -0.011 local terms energy: -114.142181 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -145.329277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.329277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.329277 (E_RNA) where: Base-Base interactions energy: -62.546 where: short stacking energy: -56.367 Base-Backbone interact. energy: 1.475 local terms energy: -84.258458 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -3.191 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: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -131.704692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.704692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.704692 (E_RNA) where: Base-Base interactions energy: -51.479 where: short stacking energy: -33.777 Base-Backbone interact. energy: 6.459 local terms energy: -86.685244 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: 2.988 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: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -124.856395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.856395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.856395 (E_RNA) where: Base-Base interactions energy: -43.227 where: short stacking energy: -24.693 Base-Backbone interact. energy: -0.474 local terms energy: -81.544638 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: 3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -572.608846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.608846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.608846 (E_RNA) where: Base-Base interactions energy: -404.451 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.034 local terms energy: -168.124161 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -539.508030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.508030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.508030 (E_RNA) where: Base-Base interactions energy: -393.013 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.006 local terms energy: -146.489400 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -42.701 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -537.111783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.111783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.111783 (E_RNA) where: Base-Base interactions energy: -394.989 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.262 local terms energy: -141.860712 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -48.474 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -526.754674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.754674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754674 (E_RNA) where: Base-Base interactions energy: -376.518 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.001 local terms energy: -150.235937 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -44.217 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: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -475.168642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.168642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.168642 (E_RNA) where: Base-Base interactions energy: -325.167 where: short stacking energy: -127.808 Base-Backbone interact. energy: 0.111 local terms energy: -150.112057 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -264.097796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.097796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.097796 (E_RNA) where: Base-Base interactions energy: -159.309 where: short stacking energy: -71.182 Base-Backbone interact. energy: -0.426 local terms energy: -106.364577 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -13.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -259.642109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.642109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.642109 (E_RNA) where: Base-Base interactions energy: -155.764 where: short stacking energy: -67.336 Base-Backbone interact. energy: -0.608 local terms energy: -103.269803 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -14.634 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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -140.459167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.459167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.459167 (E_RNA) where: Base-Base interactions energy: -54.126 where: short stacking energy: -39.379 Base-Backbone interact. energy: -0.571 local terms energy: -86.500617 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -134.025642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.025642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.025642 (E_RNA) where: Base-Base interactions energy: -59.350 where: short stacking energy: -41.718 Base-Backbone interact. energy: 0.311 local terms energy: -74.986194 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: 6.128 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: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -127.791661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.791661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.791661 (E_RNA) where: Base-Base interactions energy: -37.991 where: short stacking energy: -37.991 Base-Backbone interact. energy: -0.257 local terms energy: -89.543726 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -3.361 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: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -572.198877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.198877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.198877 (E_RNA) where: Base-Base interactions energy: -403.712 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.592 local terms energy: -167.894676 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -551.810516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.810516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.810516 (E_RNA) where: Base-Base interactions energy: -403.800 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.001 local terms energy: -148.009443 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -548.315189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.315189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.315189 (E_RNA) where: Base-Base interactions energy: -389.763 where: short stacking energy: -154.655 Base-Backbone interact. energy: 0.598 local terms energy: -159.150320 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -544.408385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.408385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.408385 (E_RNA) where: Base-Base interactions energy: -397.361 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.066 local terms energy: -146.981410 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -46.011 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -484.868518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.868518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.868518 (E_RNA) where: Base-Base interactions energy: -341.342 where: short stacking energy: -126.770 Base-Backbone interact. energy: -1.027 local terms energy: -142.499908 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -39.094 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: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -273.042343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.042343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.042343 (E_RNA) where: Base-Base interactions energy: -175.260 where: short stacking energy: -83.544 Base-Backbone interact. energy: 0.290 local terms energy: -98.072696 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -279.863337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.863337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.863337 (E_RNA) where: Base-Base interactions energy: -170.305 where: short stacking energy: -90.005 Base-Backbone interact. energy: -0.255 local terms energy: -109.303550 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -13.360 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -174.923870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.923870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.923870 (E_RNA) where: Base-Base interactions energy: -95.460 where: short stacking energy: -58.421 Base-Backbone interact. energy: -1.026 local terms energy: -79.150220 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -139.970914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.970914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.970914 (E_RNA) where: Base-Base interactions energy: -51.838 where: short stacking energy: -36.490 Base-Backbone interact. energy: 0.225 local terms energy: -88.357361 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -5.551 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: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -128.076134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.076134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.076134 (E_RNA) where: Base-Base interactions energy: -35.951 where: short stacking energy: -34.140 Base-Backbone interact. energy: -0.450 local terms energy: -91.675503 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -568.184862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.184862 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.042 local terms energy: -157.616370 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -49.318 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: 76 Temperature: 0.950000 Total energy: -536.708181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.708181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.708181 (E_RNA) where: Base-Base interactions energy: -385.981 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.004 local terms energy: -150.723406 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -44.640 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: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -549.068186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.068186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.068186 (E_RNA) where: Base-Base interactions energy: -395.849 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.028 local terms energy: -153.191453 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.870 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: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -522.066431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.066431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.066431 (E_RNA) where: Base-Base interactions energy: -386.381 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.139 local terms energy: -135.546329 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -42.482 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -493.611341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.611341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.611341 (E_RNA) where: Base-Base interactions energy: -358.923 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.529 local terms energy: -134.158783 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -282.451225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.451225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.451225 (E_RNA) where: Base-Base interactions energy: -156.533 where: short stacking energy: -78.193 Base-Backbone interact. energy: -2.159 local terms energy: -123.759396 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -25.923 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: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -238.254077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.254077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.254077 (E_RNA) where: Base-Base interactions energy: -128.412 where: short stacking energy: -69.221 Base-Backbone interact. energy: -0.392 local terms energy: -109.450761 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -12.641 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: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -153.248846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.248846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.248846 (E_RNA) where: Base-Base interactions energy: -61.028 where: short stacking energy: -42.663 Base-Backbone interact. energy: 5.621 local terms energy: -97.841589 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -1.358 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: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -133.268004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.268004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.268004 (E_RNA) where: Base-Base interactions energy: -39.074 where: short stacking energy: -38.004 Base-Backbone interact. energy: -0.235 local terms energy: -94.559638 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -11.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -141.697632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.697632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.697632 (E_RNA) where: Base-Base interactions energy: -62.466 where: short stacking energy: -42.031 Base-Backbone interact. energy: -1.484 local terms energy: -77.746998 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: 1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -568.388713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.388713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388713 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.005 local terms energy: -167.166593 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.639 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: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -558.404630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.404630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.404630 (E_RNA) where: Base-Base interactions energy: -397.788 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.007 local terms energy: -160.610597 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -47.896 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: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -524.779940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.779940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.779940 (E_RNA) where: Base-Base interactions energy: -388.362 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.030 local terms energy: -136.388215 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -526.633552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.633552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.633552 (E_RNA) where: Base-Base interactions energy: -386.443 where: short stacking energy: -151.411 Base-Backbone interact. energy: -0.008 local terms energy: -140.183027 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -45.536 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: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -502.721576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.721576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.721576 (E_RNA) where: Base-Base interactions energy: -363.609 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.512 local terms energy: -138.600594 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -288.361667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.361667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.361667 (E_RNA) where: Base-Base interactions energy: -180.461 where: short stacking energy: -93.149 Base-Backbone interact. energy: -0.398 local terms energy: -107.503051 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -21.030 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: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -264.286213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.286213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.286213 (E_RNA) where: Base-Base interactions energy: -145.146 where: short stacking energy: -80.714 Base-Backbone interact. energy: -0.073 local terms energy: -119.163009 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -148.576395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.576395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.576395 (E_RNA) where: Base-Base interactions energy: -59.212 where: short stacking energy: -42.971 Base-Backbone interact. energy: -0.897 local terms energy: -88.467336 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -4.690 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: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -153.146209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.146209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.146209 (E_RNA) where: Base-Base interactions energy: -81.223 where: short stacking energy: -55.291 Base-Backbone interact. energy: 1.964 local terms energy: -74.931613 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: 2.024 tors. eta vs tors. theta energy: -1.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -121.884263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.884263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.884263 (E_RNA) where: Base-Base interactions energy: -52.545 where: short stacking energy: -30.952 Base-Backbone interact. energy: -0.151 local terms energy: -69.188831 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: 5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -566.182223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.182223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.182223 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.000 local terms energy: -163.133464 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -546.817872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.817872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.817872 (E_RNA) where: Base-Base interactions energy: -389.642 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.030 local terms energy: -157.265607 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -552.852679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.852679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.852679 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.122 local terms energy: -168.653827 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.817 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -544.482697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.482697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.482697 (E_RNA) where: Base-Base interactions energy: -391.069 where: short stacking energy: -146.434 Base-Backbone interact. energy: -0.003 local terms energy: -153.411384 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -500.257789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.257789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.257789 (E_RNA) where: Base-Base interactions energy: -358.691 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.147 local terms energy: -141.632912 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -295.812991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.812991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.812991 (E_RNA) where: Base-Base interactions energy: -195.975 where: short stacking energy: -80.150 Base-Backbone interact. energy: -2.513 local terms energy: -97.324682 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -18.481 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: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -265.563863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.563863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.563863 (E_RNA) where: Base-Base interactions energy: -161.219 where: short stacking energy: -87.625 Base-Backbone interact. energy: -0.786 local terms energy: -103.559384 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -138.295739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.295739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.295739 (E_RNA) where: Base-Base interactions energy: -49.272 where: short stacking energy: -46.960 Base-Backbone interact. energy: -0.527 local terms energy: -88.497276 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -0.338 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: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -134.033820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.033820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.033820 (E_RNA) where: Base-Base interactions energy: -38.300 where: short stacking energy: -34.382 Base-Backbone interact. energy: 0.261 local terms energy: -96.060990 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -131.946182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.946182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.946182 (E_RNA) where: Base-Base interactions energy: -53.422 where: short stacking energy: -31.056 Base-Backbone interact. energy: -0.470 local terms energy: -78.054443 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 2.064 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: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -562.096533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.096533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.096533 (E_RNA) where: Base-Base interactions energy: -404.160 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.015 local terms energy: -157.921539 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -557.957839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.957839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.957839 (E_RNA) where: Base-Base interactions energy: -399.136 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.586 local terms energy: -158.235974 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -49.207 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: 79 Temperature: 1.000000 Total energy: -539.880916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.880916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.880916 (E_RNA) where: Base-Base interactions energy: -389.452 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.346 local terms energy: -150.083158 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -531.759175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.759175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.759175 (E_RNA) where: Base-Base interactions energy: -384.576 where: short stacking energy: -150.774 Base-Backbone interact. energy: -0.305 local terms energy: -146.877764 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -506.187011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.187011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.187011 (E_RNA) where: Base-Base interactions energy: -358.030 where: short stacking energy: -139.680 Base-Backbone interact. energy: -1.122 local terms energy: -147.035543 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -288.404904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.404904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.404904 (E_RNA) where: Base-Base interactions energy: -166.706 where: short stacking energy: -88.951 Base-Backbone interact. energy: -0.480 local terms energy: -121.219051 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -24.791 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: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -257.605542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.605542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.605542 (E_RNA) where: Base-Base interactions energy: -149.819 where: short stacking energy: -64.362 Base-Backbone interact. energy: -0.638 local terms energy: -107.148517 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -150.904173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.904173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.904173 (E_RNA) where: Base-Base interactions energy: -53.421 where: short stacking energy: -41.748 Base-Backbone interact. energy: -2.318 local terms energy: -95.164568 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -14.555 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: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -144.092647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.092647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.092647 (E_RNA) where: Base-Base interactions energy: -45.469 where: short stacking energy: -37.788 Base-Backbone interact. energy: -2.194 local terms energy: -96.429136 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -1.557 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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -131.721285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.721285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.721285 (E_RNA) where: Base-Base interactions energy: -43.842 where: short stacking energy: -28.233 Base-Backbone interact. energy: 0.431 local terms energy: -88.380736 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: 7.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -562.392040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.392040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.392040 (E_RNA) where: Base-Base interactions energy: -401.532 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.001 local terms energy: -160.859731 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.956 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -558.083500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.083500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.083500 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.043 local terms energy: -151.555404 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -552.171245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.171245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.171245 (E_RNA) where: Base-Base interactions energy: -390.584 where: short stacking energy: -146.017 Base-Backbone interact. energy: -0.001 local terms energy: -161.586505 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -537.495238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.495238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495238 (E_RNA) where: Base-Base interactions energy: -378.751 where: short stacking energy: -144.245 Base-Backbone interact. energy: -0.123 local terms energy: -158.621196 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -507.959566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.959566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.959566 (E_RNA) where: Base-Base interactions energy: -369.031 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.057 local terms energy: -138.871592 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -252.026803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.026803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.026803 (E_RNA) where: Base-Base interactions energy: -143.735 where: short stacking energy: -58.701 Base-Backbone interact. energy: -1.367 local terms energy: -107.163474 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -252.395605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.395605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.395605 (E_RNA) where: Base-Base interactions energy: -147.599 where: short stacking energy: -73.448 Base-Backbone interact. energy: -0.231 local terms energy: -104.565710 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -19.262 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: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -147.963166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.963166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.963166 (E_RNA) where: Base-Base interactions energy: -58.629 where: short stacking energy: -27.655 Base-Backbone interact. energy: -0.608 local terms energy: -88.726651 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: 0.398 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -143.341999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.341999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.341999 (E_RNA) where: Base-Base interactions energy: -55.857 where: short stacking energy: -50.575 Base-Backbone interact. energy: -0.211 local terms energy: -87.273850 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -9.332 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: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -124.129967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.129967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.129967 (E_RNA) where: Base-Base interactions energy: -53.966 where: short stacking energy: -36.422 Base-Backbone interact. energy: 0.159 local terms energy: -70.323369 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -1.080 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -557.964380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.964380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.964380 (E_RNA) where: Base-Base interactions energy: -401.152 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.687 local terms energy: -156.125360 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -46.476 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: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -563.202250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.202250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.202250 (E_RNA) where: Base-Base interactions energy: -399.686 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.001 local terms energy: -163.515181 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -49.399 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: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -544.622173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.622173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.622173 (E_RNA) where: Base-Base interactions energy: -386.684 where: short stacking energy: -146.464 Base-Backbone interact. energy: -0.004 local terms energy: -157.934523 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -526.700254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.700254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.700254 (E_RNA) where: Base-Base interactions energy: -375.010 where: short stacking energy: -143.718 Base-Backbone interact. energy: -0.192 local terms energy: -151.498047 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -41.022 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: 81 Temperature: 1.100000 Total energy: -510.236555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.236555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.236555 (E_RNA) where: Base-Base interactions energy: -374.911 where: short stacking energy: -138.862 Base-Backbone interact. energy: 2.348 local terms energy: -137.672975 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -38.688 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: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -272.851152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.851152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.851152 (E_RNA) where: Base-Base interactions energy: -162.419 where: short stacking energy: -81.834 Base-Backbone interact. energy: -1.064 local terms energy: -109.368653 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -13.141 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -228.390938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.390938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.390938 (E_RNA) where: Base-Base interactions energy: -131.195 where: short stacking energy: -59.542 Base-Backbone interact. energy: -1.444 local terms energy: -95.752151 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -154.170999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.170999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.170999 (E_RNA) where: Base-Base interactions energy: -58.553 where: short stacking energy: -43.970 Base-Backbone interact. energy: -0.861 local terms energy: -95.071659 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -139.969164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.969164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.969164 (E_RNA) where: Base-Base interactions energy: -61.173 where: short stacking energy: -57.506 Base-Backbone interact. energy: -0.086 local terms energy: -78.710250 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -4.927 tors. eta vs tors. theta energy: -4.356 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: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -136.579620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.579620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.579620 (E_RNA) where: Base-Base interactions energy: -48.115 where: short stacking energy: -29.216 Base-Backbone interact. energy: -0.441 local terms energy: -88.024291 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: 5.048 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: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -553.936432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.936432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.936432 (E_RNA) where: Base-Base interactions energy: -396.218 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.077 local terms energy: -157.641071 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -48.127 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: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -552.145513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.145513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.145513 (E_RNA) where: Base-Base interactions energy: -392.582 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.045 local terms energy: -159.518048 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -537.113736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.113736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.113736 (E_RNA) where: Base-Base interactions energy: -390.189 where: short stacking energy: -144.691 Base-Backbone interact. energy: -0.108 local terms energy: -146.817101 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -42.905 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -531.251021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.251021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.251021 (E_RNA) where: Base-Base interactions energy: -384.759 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.008 local terms energy: -146.484000 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -529.170463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.170463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.170463 (E_RNA) where: Base-Base interactions energy: -385.956 where: short stacking energy: -148.435 Base-Backbone interact. energy: -0.299 local terms energy: -142.915890 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -292.514790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.514790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.514790 (E_RNA) where: Base-Base interactions energy: -174.875 where: short stacking energy: -88.528 Base-Backbone interact. energy: -1.105 local terms energy: -116.534796 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -16.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -229.819123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.819123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.819123 (E_RNA) where: Base-Base interactions energy: -125.860 where: short stacking energy: -76.629 Base-Backbone interact. energy: -0.206 local terms energy: -103.753837 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -151.868101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.868101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.868101 (E_RNA) where: Base-Base interactions energy: -61.473 where: short stacking energy: -51.890 Base-Backbone interact. energy: -0.821 local terms energy: -89.573529 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -4.826 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: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -135.007917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.007917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.007917 (E_RNA) where: Base-Base interactions energy: -51.958 where: short stacking energy: -48.930 Base-Backbone interact. energy: 1.817 local terms energy: -86.877973 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -149.068470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.068470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.068470 (E_RNA) where: Base-Base interactions energy: -62.783 where: short stacking energy: -28.729 Base-Backbone interact. energy: -0.790 local terms energy: -85.496072 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: 3.127 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: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -567.954739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.954739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.954739 (E_RNA) where: Base-Base interactions energy: -407.196 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.001 local terms energy: -160.757840 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -48.691 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: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -554.860091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.860091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.860091 (E_RNA) where: Base-Base interactions energy: -398.110 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.004 local terms energy: -156.746624 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -50.765 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: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -550.731804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.731804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.731804 (E_RNA) where: Base-Base interactions energy: -397.570 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.414 local terms energy: -152.748726 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -50.157 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: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -534.262208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.262208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.262208 (E_RNA) where: Base-Base interactions energy: -384.847 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.239 local terms energy: -149.176816 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -43.722 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: 83 Temperature: 1.100000 Total energy: -536.717377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.717377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.717377 (E_RNA) where: Base-Base interactions energy: -383.062 where: short stacking energy: -142.964 Base-Backbone interact. energy: -0.159 local terms energy: -153.496392 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -286.714548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.714548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.714548 (E_RNA) where: Base-Base interactions energy: -177.944 where: short stacking energy: -82.053 Base-Backbone interact. energy: -0.283 local terms energy: -108.488287 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -186.887485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.887485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.887485 (E_RNA) where: Base-Base interactions energy: -98.305 where: short stacking energy: -46.216 Base-Backbone interact. energy: -0.851 local terms energy: -87.731727 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -8.581 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: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -169.392103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.392103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.392103 (E_RNA) where: Base-Base interactions energy: -77.739 where: short stacking energy: -48.619 Base-Backbone interact. energy: -0.958 local terms energy: -90.694288 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -9.833 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -139.099785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.099785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.099785 (E_RNA) where: Base-Base interactions energy: -47.506 where: short stacking energy: -44.358 Base-Backbone interact. energy: -0.586 local terms energy: -91.018511 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: 3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -123.364032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.364032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.364032 (E_RNA) where: Base-Base interactions energy: -46.303 where: short stacking energy: -40.738 Base-Backbone interact. energy: -0.976 local terms energy: -76.241792 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: 1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -570.929334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.929334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.929334 (E_RNA) where: Base-Base interactions energy: -402.503 where: short stacking energy: -159.151 Base-Backbone interact. energy: 0.017 local terms energy: -168.443923 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -48.453 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: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -560.908032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.908032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.908032 (E_RNA) where: Base-Base interactions energy: -401.342 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.579 local terms energy: -158.987331 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -550.945368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.945368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.945368 (E_RNA) where: Base-Base interactions energy: -398.018 where: short stacking energy: -151.295 Base-Backbone interact. energy: -0.001 local terms energy: -152.925946 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -526.280808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.280808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.280808 (E_RNA) where: Base-Base interactions energy: -375.067 where: short stacking energy: -146.053 Base-Backbone interact. energy: -0.026 local terms energy: -151.187933 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -43.917 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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -528.891504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.891504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.891504 (E_RNA) where: Base-Base interactions energy: -382.834 where: short stacking energy: -149.177 Base-Backbone interact. energy: -0.034 local terms energy: -146.023264 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -49.060 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: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -247.929485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.929485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.929485 (E_RNA) where: Base-Base interactions energy: -136.203 where: short stacking energy: -68.756 Base-Backbone interact. energy: 1.744 local terms energy: -113.470534 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -16.906 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: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -153.540122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.540122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.540122 (E_RNA) where: Base-Base interactions energy: -55.027 where: short stacking energy: -46.714 Base-Backbone interact. energy: -2.219 local terms energy: -97.942214 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -169.137266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.137266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.137266 (E_RNA) where: Base-Base interactions energy: -82.882 where: short stacking energy: -46.357 Base-Backbone interact. energy: 0.486 local terms energy: -86.807123 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: 2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -135.411484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.411484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.411484 (E_RNA) where: Base-Base interactions energy: -54.815 where: short stacking energy: -40.735 Base-Backbone interact. energy: 0.215 local terms energy: -80.811004 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -3.969 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: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -135.438246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.438246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.438246 (E_RNA) where: Base-Base interactions energy: -58.657 where: short stacking energy: -31.392 Base-Backbone interact. energy: -2.273 local terms energy: -74.508169 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -10.449 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: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -564.422175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.422175 (E_RNA) where: Base-Base interactions energy: -405.908 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.157 local terms energy: -158.357472 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -49.349 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -559.826989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.826989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.826989 (E_RNA) where: Base-Base interactions energy: -396.630 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.618 local terms energy: -162.578976 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -554.865706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.865706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.865706 (E_RNA) where: Base-Base interactions energy: -401.706 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.001 local terms energy: -153.159031 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -47.449 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -531.341676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.341676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.341676 (E_RNA) where: Base-Base interactions energy: -388.688 where: short stacking energy: -148.554 Base-Backbone interact. energy: -0.089 local terms energy: -142.565302 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -537.814801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.814801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.814801 (E_RNA) where: Base-Base interactions energy: -388.902 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.072 local terms energy: -148.840794 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -49.590 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: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -244.449709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.449709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.449709 (E_RNA) where: Base-Base interactions energy: -131.780 where: short stacking energy: -62.583 Base-Backbone interact. energy: 0.420 local terms energy: -113.090485 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -14.504 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: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -136.906071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.906071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.906071 (E_RNA) where: Base-Base interactions energy: -41.874 where: short stacking energy: -31.454 Base-Backbone interact. energy: 0.443 local terms energy: -95.474524 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -1.398 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: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -144.883928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.883928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.883928 (E_RNA) where: Base-Base interactions energy: -58.904 where: short stacking energy: -41.008 Base-Backbone interact. energy: -0.319 local terms energy: -85.661405 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -1.064 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: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -126.280545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.280545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.280545 (E_RNA) where: Base-Base interactions energy: -51.327 where: short stacking energy: -34.223 Base-Backbone interact. energy: -0.411 local terms energy: -77.897500 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -128.783030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.783030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.783030 (E_RNA) where: Base-Base interactions energy: -45.111 where: short stacking energy: -31.888 Base-Backbone interact. energy: 0.079 local terms energy: -87.220680 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -12.343 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: 3.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -567.941179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.941179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.941179 (E_RNA) where: Base-Base interactions energy: -402.704 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.000 local terms energy: -165.237738 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -552.946476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.946476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.946476 (E_RNA) where: Base-Base interactions energy: -392.470 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.061 local terms energy: -160.415435 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.658 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: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -557.550128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.550128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.550128 (E_RNA) where: Base-Base interactions energy: -399.204 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.166 local terms energy: -158.179380 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -539.426354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.426354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.426354 (E_RNA) where: Base-Base interactions energy: -386.570 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.065 local terms energy: -152.791673 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -46.021 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -527.273252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.273252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.273252 (E_RNA) where: Base-Base interactions energy: -387.906 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.240 local terms energy: -140.470304 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -280.591680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.591680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.591680 (E_RNA) where: Base-Base interactions energy: -172.063 where: short stacking energy: -78.651 Base-Backbone interact. energy: -0.149 local terms energy: -108.379532 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -17.665 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -146.324329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.324329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.324329 (E_RNA) where: Base-Base interactions energy: -66.721 where: short stacking energy: -46.967 Base-Backbone interact. energy: -0.283 local terms energy: -79.319633 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -169.441785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.441785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.441785 (E_RNA) where: Base-Base interactions energy: -81.575 where: short stacking energy: -46.718 Base-Backbone interact. energy: -0.940 local terms energy: -86.926283 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -1.077 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -137.569672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.569672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.569672 (E_RNA) where: Base-Base interactions energy: -49.983 where: short stacking energy: -34.361 Base-Backbone interact. energy: -1.100 local terms energy: -86.486600 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -2.104 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: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -134.440226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.440226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.440226 (E_RNA) where: Base-Base interactions energy: -49.399 where: short stacking energy: -41.793 Base-Backbone interact. energy: -1.317 local terms energy: -83.724006 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: 2.793 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: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -561.471010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.471010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.471010 (E_RNA) where: Base-Base interactions energy: -399.412 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.158 local terms energy: -161.900937 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -553.570158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.570158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.570158 (E_RNA) where: Base-Base interactions energy: -395.433 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.002 local terms energy: -158.135916 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -47.473 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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -547.256687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.256687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.256687 (E_RNA) where: Base-Base interactions energy: -393.157 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.032 local terms energy: -154.067340 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -544.103096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.103096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.103096 (E_RNA) where: Base-Base interactions energy: -391.405 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.017 local terms energy: -152.681225 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -524.162065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.162065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.162065 (E_RNA) where: Base-Base interactions energy: -373.628 where: short stacking energy: -143.486 Base-Backbone interact. energy: -0.017 local terms energy: -150.517126 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -44.633 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: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -290.995768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.995768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.995768 (E_RNA) where: Base-Base interactions energy: -176.739 where: short stacking energy: -100.989 Base-Backbone interact. energy: -0.295 local terms energy: -113.961960 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -29.970 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -172.509895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.509895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.509895 (E_RNA) where: Base-Base interactions energy: -80.032 where: short stacking energy: -53.009 Base-Backbone interact. energy: -0.705 local terms energy: -92.200471 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -10.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -149.855445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.855445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.855445 (E_RNA) where: Base-Base interactions energy: -59.405 where: short stacking energy: -31.758 Base-Backbone interact. energy: 0.367 local terms energy: -90.858020 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -167.198932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.198932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.198932 (E_RNA) where: Base-Base interactions energy: -90.474 where: short stacking energy: -36.565 Base-Backbone interact. energy: -0.615 local terms energy: -77.291608 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -3.662 tors. eta vs tors. theta energy: 1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -139.598383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.598383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.598383 (E_RNA) where: Base-Base interactions energy: -52.390 where: short stacking energy: -48.931 Base-Backbone interact. energy: 0.549 local terms energy: -87.756704 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -568.611468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.611468 (E_RNA) where: Base-Base interactions energy: -406.243 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.042 local terms energy: -162.326292 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -52.214 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: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -553.157042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.157042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.157042 (E_RNA) where: Base-Base interactions energy: -401.419 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.004 local terms energy: -151.733773 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -48.742 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: 88 Temperature: 1.000000 Total energy: -543.872185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.872185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.872185 (E_RNA) where: Base-Base interactions energy: -391.659 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.007 local terms energy: -152.693027 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -543.662913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.662913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.662913 (E_RNA) where: Base-Base interactions energy: -389.665 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.058 local terms energy: -153.939814 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -47.528 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: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -519.097954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.097954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.097954 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -139.060 Base-Backbone interact. energy: -0.050 local terms energy: -153.029399 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -47.137 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: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -300.968033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.968033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.968033 (E_RNA) where: Base-Base interactions energy: -172.893 where: short stacking energy: -82.492 Base-Backbone interact. energy: -0.459 local terms energy: -128.655837 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -24.210 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: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -163.959961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.959961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.959961 (E_RNA) where: Base-Base interactions energy: -81.879 where: short stacking energy: -40.766 Base-Backbone interact. energy: -0.845 local terms energy: -81.235797 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: 1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -162.059001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.059001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.059001 (E_RNA) where: Base-Base interactions energy: -64.767 where: short stacking energy: -50.103 Base-Backbone interact. energy: 1.288 local terms energy: -98.580736 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -9.931 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -143.624624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.624624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.624624 (E_RNA) where: Base-Base interactions energy: -53.444 where: short stacking energy: -43.430 Base-Backbone interact. energy: -0.867 local terms energy: -89.313674 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -127.425720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.425720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.425720 (E_RNA) where: Base-Base interactions energy: -51.233 where: short stacking energy: -40.648 Base-Backbone interact. energy: -0.552 local terms energy: -75.640761 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -564.550026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.550026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.550026 (E_RNA) where: Base-Base interactions energy: -403.671 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.001 local terms energy: -161.791503 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -563.143064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.143064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.143064 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.003 local terms energy: -158.392881 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -49.505 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -549.921791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.921791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.921791 (E_RNA) where: Base-Base interactions energy: -393.731 where: short stacking energy: -149.414 Base-Backbone interact. energy: -0.002 local terms energy: -156.189123 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -535.946332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.946332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.946332 (E_RNA) where: Base-Base interactions energy: -376.169 where: short stacking energy: -147.480 Base-Backbone interact. energy: -0.285 local terms energy: -159.895486 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -525.757407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.757407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.757407 (E_RNA) where: Base-Base interactions energy: -381.079 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.258 local terms energy: -144.609813 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -298.017805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.017805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.017805 (E_RNA) where: Base-Base interactions energy: -175.488 where: short stacking energy: -85.474 Base-Backbone interact. energy: -0.459 local terms energy: -122.859611 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -149.135819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.135819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.135819 (E_RNA) where: Base-Base interactions energy: -78.404 where: short stacking energy: -49.916 Base-Backbone interact. energy: -0.453 local terms energy: -70.279153 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: 0.086 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: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -140.221939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.221939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.221939 (E_RNA) where: Base-Base interactions energy: -60.713 where: short stacking energy: -35.544 Base-Backbone interact. energy: 2.013 local terms energy: -81.521752 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -1.696 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: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -142.859830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.859830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.859830 (E_RNA) where: Base-Base interactions energy: -61.574 where: short stacking energy: -42.746 Base-Backbone interact. energy: 0.145 local terms energy: -81.430812 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -2.345 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: 89 Temperature: 1.350000 Total energy: -131.119168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.119168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.119168 (E_RNA) where: Base-Base interactions energy: -56.240 where: short stacking energy: -25.289 Base-Backbone interact. energy: -1.008 local terms energy: -73.871365 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: 4.439 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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -577.285018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.285018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.285018 (E_RNA) where: Base-Base interactions energy: -406.043 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.001 local terms energy: -171.546644 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -558.327803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.327803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.327803 (E_RNA) where: Base-Base interactions energy: -406.040 where: short stacking energy: -154.968 Base-Backbone interact. energy: -0.004 local terms energy: -152.283792 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -48.153 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: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -548.096696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.096696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096696 (E_RNA) where: Base-Base interactions energy: -389.815 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.001 local terms energy: -158.280469 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -46.466 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: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -533.769939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.769939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.769939 (E_RNA) where: Base-Base interactions energy: -385.460 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.646 local terms energy: -148.500281 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -534.622999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.622999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.622999 (E_RNA) where: Base-Base interactions energy: -381.090 where: short stacking energy: -146.727 Base-Backbone interact. energy: -0.002 local terms energy: -153.673049 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -297.398290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.398290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.398290 (E_RNA) where: Base-Base interactions energy: -186.896 where: short stacking energy: -68.355 Base-Backbone interact. energy: -0.251 local terms energy: -110.250767 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -151.052097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.052097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.052097 (E_RNA) where: Base-Base interactions energy: -54.815 where: short stacking energy: -40.013 Base-Backbone interact. energy: -1.741 local terms energy: -94.950405 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -4.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -155.914883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.914883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.914883 (E_RNA) where: Base-Base interactions energy: -71.741 where: short stacking energy: -30.931 Base-Backbone interact. energy: -0.602 local terms energy: -83.755791 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: 4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -133.808342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.808342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.808342 (E_RNA) where: Base-Base interactions energy: -64.741 where: short stacking energy: -39.528 Base-Backbone interact. energy: -0.130 local terms energy: -69.042973 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: 0.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -131.579578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.579578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.579578 (E_RNA) where: Base-Base interactions energy: -50.590 where: short stacking energy: -30.998 Base-Backbone interact. energy: -1.251 local terms energy: -79.738309 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: 3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -550.800694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.800694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.800694 (E_RNA) where: Base-Base interactions energy: -391.585 where: short stacking energy: -150.722 Base-Backbone interact. energy: -0.157 local terms energy: -159.058621 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -568.081762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.081762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.081762 (E_RNA) where: Base-Base interactions energy: -404.043 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.057 local terms energy: -163.981708 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -538.016652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.016652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.016652 (E_RNA) where: Base-Base interactions energy: -384.297 where: short stacking energy: -146.999 Base-Backbone interact. energy: -0.008 local terms energy: -153.710883 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -43.528 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: 91 Temperature: 1.050000 Total energy: -538.246993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.246993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.246993 (E_RNA) where: Base-Base interactions energy: -391.622 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.441 local terms energy: -146.184045 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -48.084 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: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -524.442238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.442238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.442238 (E_RNA) where: Base-Base interactions energy: -383.807 where: short stacking energy: -146.973 Base-Backbone interact. energy: -0.747 local terms energy: -140.646964 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -290.785916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.785916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.785916 (E_RNA) where: Base-Base interactions energy: -188.595 where: short stacking energy: -84.411 Base-Backbone interact. energy: 0.042 local terms energy: -102.232768 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -174.896246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.896246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.896246 (E_RNA) where: Base-Base interactions energy: -70.231 where: short stacking energy: -51.624 Base-Backbone interact. energy: -0.465 local terms energy: -104.199577 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -9.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -145.926989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.926989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.926989 (E_RNA) where: Base-Base interactions energy: -53.667 where: short stacking energy: -47.814 Base-Backbone interact. energy: 0.900 local terms energy: -93.159942 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -12.868 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: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -144.862717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.862717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.862717 (E_RNA) where: Base-Base interactions energy: -53.996 where: short stacking energy: -33.324 Base-Backbone interact. energy: 0.776 local terms energy: -91.643280 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -6.111 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: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -122.545104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.545104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.545104 (E_RNA) where: Base-Base interactions energy: -66.428 where: short stacking energy: -54.053 Base-Backbone interact. energy: 0.567 local terms energy: -56.684879 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -1.217 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -554.804207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.804207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.804207 (E_RNA) where: Base-Base interactions energy: -393.719 where: short stacking energy: -154.311 Base-Backbone interact. energy: -0.247 local terms energy: -160.859648 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -557.101046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.101046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.101046 (E_RNA) where: Base-Base interactions energy: -391.157 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.007 local terms energy: -165.937563 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -46.799 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: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -536.698472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.698472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.698472 (E_RNA) where: Base-Base interactions energy: -375.859 where: short stacking energy: -146.471 Base-Backbone interact. energy: -0.025 local terms energy: -160.814954 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -46.140 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: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -527.333677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.333677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.333677 (E_RNA) where: Base-Base interactions energy: -383.842 where: short stacking energy: -148.678 Base-Backbone interact. energy: -0.918 local terms energy: -142.574416 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -42.134 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: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -519.592317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.592317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.592317 (E_RNA) where: Base-Base interactions energy: -378.060 where: short stacking energy: -139.699 Base-Backbone interact. energy: -0.039 local terms energy: -141.493894 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -42.724 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: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -289.950829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.950829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.950829 (E_RNA) where: Base-Base interactions energy: -193.322 where: short stacking energy: -80.812 Base-Backbone interact. energy: -0.163 local terms energy: -96.504081 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -162.129578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.129578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.129578 (E_RNA) where: Base-Base interactions energy: -79.593 where: short stacking energy: -56.855 Base-Backbone interact. energy: -0.278 local terms energy: -84.007147 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -183.264395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.264395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.264395 (E_RNA) where: Base-Base interactions energy: -94.146 where: short stacking energy: -60.023 Base-Backbone interact. energy: -0.323 local terms energy: -88.796073 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -5.417 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: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -133.017742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.017742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.017742 (E_RNA) where: Base-Base interactions energy: -52.925 where: short stacking energy: -33.085 Base-Backbone interact. energy: -1.264 local terms energy: -78.828565 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: 1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -136.768569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.768569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.768569 (E_RNA) where: Base-Base interactions energy: -38.169 where: short stacking energy: -34.811 Base-Backbone interact. energy: -0.355 local terms energy: -98.244374 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -2.797 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -564.088645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.088645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.088645 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.245 local terms energy: -160.431850 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -46.807 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: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -545.269409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.269409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.269409 (E_RNA) where: Base-Base interactions energy: -390.863 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.012 local terms energy: -154.394032 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -549.628533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.628533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.628533 (E_RNA) where: Base-Base interactions energy: -396.480 where: short stacking energy: -146.122 Base-Backbone interact. energy: -0.320 local terms energy: -152.829182 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -538.622521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.622521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622521 (E_RNA) where: Base-Base interactions energy: -387.255 where: short stacking energy: -146.145 Base-Backbone interact. energy: -0.149 local terms energy: -151.218212 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -42.776 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: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -520.559852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.559852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.559852 (E_RNA) where: Base-Base interactions energy: -377.451 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.073 local terms energy: -143.035935 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -41.899 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: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -272.080495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.080495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.080495 (E_RNA) where: Base-Base interactions energy: -155.603 where: short stacking energy: -81.006 Base-Backbone interact. energy: -0.195 local terms energy: -116.283022 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -147.129738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.129738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.129738 (E_RNA) where: Base-Base interactions energy: -68.499 where: short stacking energy: -43.454 Base-Backbone interact. energy: 1.073 local terms energy: -79.704201 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -10.421 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -149.893580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.893580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.893580 (E_RNA) where: Base-Base interactions energy: -63.228 where: short stacking energy: -45.975 Base-Backbone interact. energy: 0.040 local terms energy: -86.891560 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -143.765349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.765349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.765349 (E_RNA) where: Base-Base interactions energy: -48.915 where: short stacking energy: -34.270 Base-Backbone interact. energy: 1.445 local terms energy: -96.296225 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: 0.428 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -141.359493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.359493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.359493 (E_RNA) where: Base-Base interactions energy: -49.098 where: short stacking energy: -42.081 Base-Backbone interact. energy: 0.968 local terms energy: -93.861535 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -12.083 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: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -570.657382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.657382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.657382 (E_RNA) where: Base-Base interactions energy: -402.487 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.030 local terms energy: -168.141236 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -50.743 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: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -550.355545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.355545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.355545 (E_RNA) where: Base-Base interactions energy: -386.630 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.131 local terms energy: -163.932467 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -544.086224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.086224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.086224 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -151.425 Base-Backbone interact. energy: -0.004 local terms energy: -149.499470 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -45.774 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: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -535.783796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.783796 (E_RNA) where: Base-Base interactions energy: -384.465 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.007 local terms energy: -151.311848 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -525.508727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.508727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.508727 (E_RNA) where: Base-Base interactions energy: -375.187 where: short stacking energy: -146.673 Base-Backbone interact. energy: 0.285 local terms energy: -150.606228 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -43.793 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: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -288.370293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.370293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.370293 (E_RNA) where: Base-Base interactions energy: -169.406 where: short stacking energy: -82.223 Base-Backbone interact. energy: -0.439 local terms energy: -118.525079 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -16.572 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -165.432306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.432306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.432306 (E_RNA) where: Base-Base interactions energy: -68.411 where: short stacking energy: -45.041 Base-Backbone interact. energy: 0.071 local terms energy: -97.092614 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -9.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -148.912120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.912120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.912120 (E_RNA) where: Base-Base interactions energy: -57.222 where: short stacking energy: -42.297 Base-Backbone interact. energy: -0.268 local terms energy: -91.422464 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -145.799223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.799223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.799223 (E_RNA) where: Base-Base interactions energy: -62.047 where: short stacking energy: -37.898 Base-Backbone interact. energy: 3.046 local terms energy: -87.326609 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -136.417249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.417249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.417249 (E_RNA) where: Base-Base interactions energy: -50.231 where: short stacking energy: -27.501 Base-Backbone interact. energy: -1.382 local terms energy: -85.121886 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -562.855182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.855182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.855182 (E_RNA) where: Base-Base interactions energy: -399.367 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.585 local terms energy: -162.903467 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -47.677 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: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -562.489318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.489318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489318 (E_RNA) where: Base-Base interactions energy: -406.851 where: short stacking energy: -161.566 Base-Backbone interact. energy: 0.863 local terms energy: -157.263320 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -539.376943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.376943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.376943 (E_RNA) where: Base-Base interactions energy: -389.392 where: short stacking energy: -147.940 Base-Backbone interact. energy: -0.001 local terms energy: -149.983510 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -47.819 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: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -534.813007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.813007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.813007 (E_RNA) where: Base-Base interactions energy: -391.737 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.248 local terms energy: -142.828190 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -525.962338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.962338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.962338 (E_RNA) where: Base-Base interactions energy: -394.279 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.006 local terms energy: -131.677331 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -46.836 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: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -283.204493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.204493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.204493 (E_RNA) where: Base-Base interactions energy: -177.727 where: short stacking energy: -86.780 Base-Backbone interact. energy: -0.500 local terms energy: -105.480915 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -18.456 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: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -158.978379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.978379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.978379 (E_RNA) where: Base-Base interactions energy: -71.636 where: short stacking energy: -52.804 Base-Backbone interact. energy: -0.744 local terms energy: -86.599051 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -0.095 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: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -152.570410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.570410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.570410 (E_RNA) where: Base-Base interactions energy: -69.861 where: short stacking energy: -28.677 Base-Backbone interact. energy: -0.439 local terms energy: -83.364966 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: 4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -134.338991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.338991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.338991 (E_RNA) where: Base-Base interactions energy: -45.424 where: short stacking energy: -30.304 Base-Backbone interact. energy: 0.604 local terms energy: -89.518524 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -1.143 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: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -117.034178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.034178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.034178 (E_RNA) where: Base-Base interactions energy: -43.014 where: short stacking energy: -25.535 Base-Backbone interact. energy: -0.294 local terms energy: -73.726603 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: 3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -573.756178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.756178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.756178 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.002 local terms energy: -173.711747 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -560.003712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.003712 (E_RNA) where: Base-Base interactions energy: -401.163 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.197 local terms energy: -158.712890 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.985 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: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -553.516388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.516388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.516388 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -148.030 Base-Backbone interact. energy: -0.000 local terms energy: -164.544030 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -50.161 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: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -531.031023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.031023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.031023 (E_RNA) where: Base-Base interactions energy: -379.804 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.672 local terms energy: -150.554875 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -43.024 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -533.950289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.950289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.950289 (E_RNA) where: Base-Base interactions energy: -393.129 where: short stacking energy: -152.287 Base-Backbone interact. energy: -0.017 local terms energy: -141.971731 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -286.846346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.846346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.846346 (E_RNA) where: Base-Base interactions energy: -185.240 where: short stacking energy: -87.623 Base-Backbone interact. energy: -0.217 local terms energy: -101.389202 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -13.402 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: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -173.346451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.346451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.346451 (E_RNA) where: Base-Base interactions energy: -77.584 where: short stacking energy: -52.721 Base-Backbone interact. energy: 0.424 local terms energy: -96.185767 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -10.870 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: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -159.059543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.059543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.059543 (E_RNA) where: Base-Base interactions energy: -73.545 where: short stacking energy: -40.800 Base-Backbone interact. energy: 2.183 local terms energy: -88.639500 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -150.333905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.333905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.333905 (E_RNA) where: Base-Base interactions energy: -61.855 where: short stacking energy: -38.446 Base-Backbone interact. energy: -2.291 local terms energy: -86.188357 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -1.452 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -144.279539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.279539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.279539 (E_RNA) where: Base-Base interactions energy: -36.318 where: short stacking energy: -33.134 Base-Backbone interact. energy: 0.445 local terms energy: -108.406298 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -8.225 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: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -570.680234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.680234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.680234 (E_RNA) where: Base-Base interactions energy: -405.943 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.314 local terms energy: -164.423663 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -48.764 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: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -550.674329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.674329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.674329 (E_RNA) where: Base-Base interactions energy: -393.165 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.070 local terms energy: -157.439190 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -46.333 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: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -532.302001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.302001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.302001 (E_RNA) where: Base-Base interactions energy: -390.248 where: short stacking energy: -150.125 Base-Backbone interact. energy: 2.447 local terms energy: -144.500660 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -539.698810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.698810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.698810 (E_RNA) where: Base-Base interactions energy: -386.519 where: short stacking energy: -155.939 Base-Backbone interact. energy: 0.282 local terms energy: -153.462002 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -48.538 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: 97 Temperature: 1.100000 Total energy: -529.302039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.302039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.302039 (E_RNA) where: Base-Base interactions energy: -384.223 where: short stacking energy: -149.953 Base-Backbone interact. energy: -0.124 local terms energy: -144.954208 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -40.812 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: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -308.369377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.369377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.369377 (E_RNA) where: Base-Base interactions energy: -190.088 where: short stacking energy: -90.695 Base-Backbone interact. energy: -0.961 local terms energy: -117.320798 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -15.606 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -158.542113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.542113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.542113 (E_RNA) where: Base-Base interactions energy: -56.493 where: short stacking energy: -41.116 Base-Backbone interact. energy: -0.321 local terms energy: -101.807745 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -158.595639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.595639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.595639 (E_RNA) where: Base-Base interactions energy: -76.746 where: short stacking energy: -49.928 Base-Backbone interact. energy: 0.756 local terms energy: -82.605188 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -7.420 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -143.881983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.881983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.881983 (E_RNA) where: Base-Base interactions energy: -49.107 where: short stacking energy: -33.487 Base-Backbone interact. energy: 1.545 local terms energy: -96.320317 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -1.407 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -134.189984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.189984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.189984 (E_RNA) where: Base-Base interactions energy: -54.460 where: short stacking energy: -54.460 Base-Backbone interact. energy: 0.584 local terms energy: -80.314052 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -6.837 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: 98 Temperature: 0.900000 Total energy: -563.273819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.273819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.273819 (E_RNA) where: Base-Base interactions energy: -400.841 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.008 local terms energy: -163.625526 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -568.094301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.094301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.094301 (E_RNA) where: Base-Base interactions energy: -404.026 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.002 local terms energy: -164.066422 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -48.117 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: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -541.272317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.272317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.272317 (E_RNA) where: Base-Base interactions energy: -389.634 where: short stacking energy: -147.805 Base-Backbone interact. energy: -0.237 local terms energy: -151.401910 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -44.580 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: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -535.566232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.566232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.566232 (E_RNA) where: Base-Base interactions energy: -390.396 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.004 local terms energy: -145.166139 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -521.597974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.597974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.597974 (E_RNA) where: Base-Base interactions energy: -366.755 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.001 local terms energy: -154.842067 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -47.558 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: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -295.018397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.018397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.018397 (E_RNA) where: Base-Base interactions energy: -185.074 where: short stacking energy: -80.425 Base-Backbone interact. energy: -0.803 local terms energy: -109.140863 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -168.452555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.452555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.452555 (E_RNA) where: Base-Base interactions energy: -67.631 where: short stacking energy: -48.470 Base-Backbone interact. energy: -1.163 local terms energy: -99.658246 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -7.684 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -139.528172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.528172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.528172 (E_RNA) where: Base-Base interactions energy: -57.602 where: short stacking energy: -31.764 Base-Backbone interact. energy: 0.106 local terms energy: -82.031968 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: 6.178 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -135.431189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.431189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.431189 (E_RNA) where: Base-Base interactions energy: -59.991 where: short stacking energy: -42.390 Base-Backbone interact. energy: 0.604 local terms energy: -76.173204 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: 2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -119.728913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.728913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.728913 (E_RNA) where: Base-Base interactions energy: -31.660 where: short stacking energy: -25.255 Base-Backbone interact. energy: 0.075 local terms energy: -88.144614 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: 4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -567.349779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.349779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349779 (E_RNA) where: Base-Base interactions energy: -404.783 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.002 local terms energy: -162.565011 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -50.453 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: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -570.308628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.308628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.308628 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.000 local terms energy: -169.685930 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -558.094494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.094494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.094494 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -152.154 Base-Backbone interact. energy: -0.005 local terms energy: -163.322204 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -48.012 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: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -537.931906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.931906 (E_RNA) where: Base-Base interactions energy: -387.616 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.123 local terms energy: -150.192677 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -529.123675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.123675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.123675 (E_RNA) where: Base-Base interactions energy: -380.871 where: short stacking energy: -149.284 Base-Backbone interact. energy: -0.111 local terms energy: -148.142140 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -45.889 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: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -312.871960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.871960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.871960 (E_RNA) where: Base-Base interactions energy: -205.874 where: short stacking energy: -95.338 Base-Backbone interact. energy: -0.487 local terms energy: -106.511091 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -24.619 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: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -141.182568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.182568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.182568 (E_RNA) where: Base-Base interactions energy: -71.022 where: short stacking energy: -51.919 Base-Backbone interact. energy: 1.341 local terms energy: -71.501536 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: 4.277 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -130.714870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.714870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.714870 (E_RNA) where: Base-Base interactions energy: -43.666 where: short stacking energy: -35.011 Base-Backbone interact. energy: 1.145 local terms energy: -88.193789 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -6.066 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: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -141.421893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.421893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.421893 (E_RNA) where: Base-Base interactions energy: -67.552 where: short stacking energy: -42.888 Base-Backbone interact. energy: -0.701 local terms energy: -73.168580 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -5.679 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: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -135.363295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.363295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.363295 (E_RNA) where: Base-Base interactions energy: -36.064 where: short stacking energy: -34.155 Base-Backbone interact. energy: -0.026 local terms energy: -99.740771 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -564.621854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.621854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.621854 (E_RNA) where: Base-Base interactions energy: -405.320 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.001 local terms energy: -159.300975 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -563.644000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.644000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.644000 (E_RNA) where: Base-Base interactions energy: -398.485 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.000 local terms energy: -165.895487 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -549.772608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.772608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.772608 (E_RNA) where: Base-Base interactions energy: -387.761 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.041 local terms energy: -161.970382 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -46.159 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: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -544.319058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.319058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.319058 (E_RNA) where: Base-Base interactions energy: -394.420 where: short stacking energy: -147.328 Base-Backbone interact. energy: -0.652 local terms energy: -149.246424 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -525.921008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.921008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.921008 (E_RNA) where: Base-Base interactions energy: -377.440 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.074 local terms energy: -148.406535 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -44.511 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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -310.153529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.153529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.153529 (E_RNA) where: Base-Base interactions energy: -191.464 where: short stacking energy: -81.179 Base-Backbone interact. energy: 0.164 local terms energy: -118.854129 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -160.892980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.892980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.892980 (E_RNA) where: Base-Base interactions energy: -68.424 where: short stacking energy: -56.654 Base-Backbone interact. energy: 0.867 local terms energy: -93.335365 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -135.318906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.318906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.318906 (E_RNA) where: Base-Base interactions energy: -51.583 where: short stacking energy: -19.003 Base-Backbone interact. energy: -0.453 local terms energy: -83.283148 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: 6.156 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: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -138.521010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.521010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.521010 (E_RNA) where: Base-Base interactions energy: -58.335 where: short stacking energy: -30.309 Base-Backbone interact. energy: 1.017 local terms energy: -82.723488 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: 4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -141.454333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.454333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.454333 (E_RNA) where: Base-Base interactions energy: -60.266 where: short stacking energy: -43.627 Base-Backbone interact. energy: -0.646 local terms energy: -80.542848 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -573.347588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.347588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.347588 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.003 local terms energy: -166.882055 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -50.047 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: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -549.659506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.659506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.659506 (E_RNA) where: Base-Base interactions energy: -402.378 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.033 local terms energy: -147.248571 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -47.975 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -544.911566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.911566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.911566 (E_RNA) where: Base-Base interactions energy: -388.387 where: short stacking energy: -153.681 Base-Backbone interact. energy: -0.001 local terms energy: -156.523763 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -46.015 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: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -539.106910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.106910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.106910 (E_RNA) where: Base-Base interactions energy: -390.079 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.122 local terms energy: -148.905859 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -535.022529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.022529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.022529 (E_RNA) where: Base-Base interactions energy: -378.002 where: short stacking energy: -145.207 Base-Backbone interact. energy: -0.183 local terms energy: -156.838189 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -298.179765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.179765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.179765 (E_RNA) where: Base-Base interactions energy: -185.071 where: short stacking energy: -74.924 Base-Backbone interact. energy: -0.967 local terms energy: -112.140983 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -19.751 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: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -150.451307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.451307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.451307 (E_RNA) where: Base-Base interactions energy: -58.989 where: short stacking energy: -47.395 Base-Backbone interact. energy: -0.281 local terms energy: -91.181669 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -1.723 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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -150.885283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.885283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.885283 (E_RNA) where: Base-Base interactions energy: -61.071 where: short stacking energy: -38.181 Base-Backbone interact. energy: -2.750 local terms energy: -87.064742 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -3.484 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: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -139.561067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.561067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.561067 (E_RNA) where: Base-Base interactions energy: -48.003 where: short stacking energy: -44.860 Base-Backbone interact. energy: -0.296 local terms energy: -91.262342 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -2.090 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: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -114.118200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.118200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.118200 (E_RNA) where: Base-Base interactions energy: -38.500 where: short stacking energy: -26.581 Base-Backbone interact. energy: -0.836 local terms energy: -74.782489 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: 8.474 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: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -567.468480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.468480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468480 (E_RNA) where: Base-Base interactions energy: -397.529 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.041 local terms energy: -169.898409 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -543.671530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.671530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.671530 (E_RNA) where: Base-Base interactions energy: -391.084 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.284 local terms energy: -152.303695 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -538.515587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.515587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.515587 (E_RNA) where: Base-Base interactions energy: -382.050 where: short stacking energy: -152.168 Base-Backbone interact. energy: -0.205 local terms energy: -156.260769 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -547.870371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.870371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.870371 (E_RNA) where: Base-Base interactions energy: -392.101 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.003 local terms energy: -155.766698 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -46.221 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: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -523.596119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.596119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.596119 (E_RNA) where: Base-Base interactions energy: -379.527 where: short stacking energy: -145.110 Base-Backbone interact. energy: -0.068 local terms energy: -144.000646 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -44.566 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: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -322.884088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.884088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.884088 (E_RNA) where: Base-Base interactions energy: -209.670 where: short stacking energy: -89.397 Base-Backbone interact. energy: 1.434 local terms energy: -114.647973 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -22.923 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: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -190.350733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.350733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.350733 (E_RNA) where: Base-Base interactions energy: -88.185 where: short stacking energy: -56.834 Base-Backbone interact. energy: -0.576 local terms energy: -101.845388 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -144.660014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.660014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.660014 (E_RNA) where: Base-Base interactions energy: -49.903 where: short stacking energy: -45.402 Base-Backbone interact. energy: -0.401 local terms energy: -94.355894 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -3.553 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: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -135.783586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.783586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.783586 (E_RNA) where: Base-Base interactions energy: -39.168 where: short stacking energy: -33.133 Base-Backbone interact. energy: 1.337 local terms energy: -97.952582 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -7.677 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: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -135.348591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.348591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.348591 (E_RNA) where: Base-Base interactions energy: -47.139 where: short stacking energy: -42.768 Base-Backbone interact. energy: -0.182 local terms energy: -88.028202 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -563.746082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.746082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.746082 (E_RNA) where: Base-Base interactions energy: -399.630 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.373 local terms energy: -163.742848 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.178 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: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -558.157567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.157567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.157567 (E_RNA) where: Base-Base interactions energy: -399.495 where: short stacking energy: -155.939 Base-Backbone interact. energy: -0.122 local terms energy: -158.540476 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -46.549 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: 103 Temperature: 1.000000 Total energy: -545.611317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.611317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.611317 (E_RNA) where: Base-Base interactions energy: -393.894 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.002 local terms energy: -151.715038 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -543.207496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.207496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.207496 (E_RNA) where: Base-Base interactions energy: -392.396 where: short stacking energy: -152.332 Base-Backbone interact. energy: 1.021 local terms energy: -151.832322 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -48.394 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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -518.771630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.771630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.771630 (E_RNA) where: Base-Base interactions energy: -377.064 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.201 local terms energy: -141.506428 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -44.815 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: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -326.628835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.628835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.628835 (E_RNA) where: Base-Base interactions energy: -215.896 where: short stacking energy: -83.171 Base-Backbone interact. energy: -1.617 local terms energy: -109.115177 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -14.887 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: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -236.704212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.704212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.704212 (E_RNA) where: Base-Base interactions energy: -128.929 where: short stacking energy: -77.939 Base-Backbone interact. energy: -0.324 local terms energy: -107.451356 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -18.892 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: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -164.149909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.149909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.149909 (E_RNA) where: Base-Base interactions energy: -62.910 where: short stacking energy: -55.864 Base-Backbone interact. energy: -0.340 local terms energy: -101.904670 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -5.876 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -155.439093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.439093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.439093 (E_RNA) where: Base-Base interactions energy: -70.279 where: short stacking energy: -43.405 Base-Backbone interact. energy: -0.409 local terms energy: -84.750732 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: 3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -121.279179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.279179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.279179 (E_RNA) where: Base-Base interactions energy: -39.254 where: short stacking energy: -33.570 Base-Backbone interact. energy: -1.387 local terms energy: -80.639006 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: 6.003 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: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -570.624199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.624199 (E_RNA) where: Base-Base interactions energy: -397.649 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.045 local terms energy: -172.929894 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -51.081 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: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -557.827911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.827911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.827911 (E_RNA) where: Base-Base interactions energy: -395.148 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.673 local terms energy: -162.007064 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -545.665608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.665608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.665608 (E_RNA) where: Base-Base interactions energy: -389.970 where: short stacking energy: -148.421 Base-Backbone interact. energy: -0.000 local terms energy: -155.694816 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -48.844 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: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -532.708570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.708570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.708570 (E_RNA) where: Base-Base interactions energy: -394.906 where: short stacking energy: -146.712 Base-Backbone interact. energy: -0.055 local terms energy: -138.379299 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -521.381073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.381073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.381073 (E_RNA) where: Base-Base interactions energy: -386.852 where: short stacking energy: -148.842 Base-Backbone interact. energy: -0.003 local terms energy: -134.525808 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -289.073643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.073643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.073643 (E_RNA) where: Base-Base interactions energy: -182.140 where: short stacking energy: -84.450 Base-Backbone interact. energy: -0.426 local terms energy: -109.304284 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -196.698115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.698115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.698115 (E_RNA) where: Base-Base interactions energy: -87.959 where: short stacking energy: -56.282 Base-Backbone interact. energy: -0.344 local terms energy: -108.394397 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -5.657 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -147.282419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.282419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.282419 (E_RNA) where: Base-Base interactions energy: -46.846 where: short stacking energy: -32.673 Base-Backbone interact. energy: -2.735 local terms energy: -99.505080 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: 1.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -126.750577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.750577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.750577 (E_RNA) where: Base-Base interactions energy: -38.882 where: short stacking energy: -37.109 Base-Backbone interact. energy: -0.427 local terms energy: -87.441547 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -5.269 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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -141.453414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.453414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.453414 (E_RNA) where: Base-Base interactions energy: -63.716 where: short stacking energy: -40.593 Base-Backbone interact. energy: -1.005 local terms energy: -76.733077 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -12.738 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: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -559.601638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.601638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.601638 (E_RNA) where: Base-Base interactions energy: -392.499 where: short stacking energy: -142.902 Base-Backbone interact. energy: -0.015 local terms energy: -167.087494 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -47.307 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: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -559.587781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.587781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.587781 (E_RNA) where: Base-Base interactions energy: -397.345 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.244 local terms energy: -161.999166 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -48.212 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: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -548.106483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.106483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.106483 (E_RNA) where: Base-Base interactions energy: -395.060 where: short stacking energy: -154.160 Base-Backbone interact. energy: -0.001 local terms energy: -153.351569 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -537.472488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.472488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.472488 (E_RNA) where: Base-Base interactions energy: -384.791 where: short stacking energy: -143.828 Base-Backbone interact. energy: -0.004 local terms energy: -152.677790 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -41.771 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: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -533.592347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.592347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.592347 (E_RNA) where: Base-Base interactions energy: -380.600 where: short stacking energy: -145.132 Base-Backbone interact. energy: -0.003 local terms energy: -152.989227 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -45.379 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: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -301.553849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.553849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.553849 (E_RNA) where: Base-Base interactions energy: -179.386 where: short stacking energy: -77.262 Base-Backbone interact. energy: -0.658 local terms energy: -121.509347 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -189.562301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.562301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.562301 (E_RNA) where: Base-Base interactions energy: -78.606 where: short stacking energy: -60.491 Base-Backbone interact. energy: -0.138 local terms energy: -110.818197 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -4.153 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: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -138.634332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.634332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.634332 (E_RNA) where: Base-Base interactions energy: -38.447 where: short stacking energy: -27.421 Base-Backbone interact. energy: -0.323 local terms energy: -99.864319 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -3.380 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: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -134.786768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.786768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.786768 (E_RNA) where: Base-Base interactions energy: -55.045 where: short stacking energy: -40.375 Base-Backbone interact. energy: 1.765 local terms energy: -81.507006 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -1.958 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: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -128.883198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.883198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.883198 (E_RNA) where: Base-Base interactions energy: -49.627 where: short stacking energy: -33.415 Base-Backbone interact. energy: -0.074 local terms energy: -79.182371 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: 0.348 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: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -558.117963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.117963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.117963 (E_RNA) where: Base-Base interactions energy: -399.195 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.239 local terms energy: -158.683992 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -47.000 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -573.877736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.877736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.877736 (E_RNA) where: Base-Base interactions energy: -406.408 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.002 local terms energy: -167.468409 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -540.813801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.813801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.813801 (E_RNA) where: Base-Base interactions energy: -387.499 where: short stacking energy: -148.480 Base-Backbone interact. energy: -0.034 local terms energy: -153.280559 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -46.156 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: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -545.606376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.606376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.606376 (E_RNA) where: Base-Base interactions energy: -389.818 where: short stacking energy: -149.955 Base-Backbone interact. energy: -0.011 local terms energy: -155.776979 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -46.531 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: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -536.240712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.240712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.240712 (E_RNA) where: Base-Base interactions energy: -378.903 where: short stacking energy: -143.556 Base-Backbone interact. energy: -0.001 local terms energy: -157.759783 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -328.155107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.155107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.155107 (E_RNA) where: Base-Base interactions energy: -198.703 where: short stacking energy: -94.694 Base-Backbone interact. energy: 0.200 local terms energy: -129.652202 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -189.487562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.487562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.487562 (E_RNA) where: Base-Base interactions energy: -91.191 where: short stacking energy: -68.202 Base-Backbone interact. energy: -0.112 local terms energy: -98.185071 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -13.203 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: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -168.388699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.388699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.388699 (E_RNA) where: Base-Base interactions energy: -66.277 where: short stacking energy: -62.575 Base-Backbone interact. energy: -0.656 local terms energy: -101.456084 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -10.261 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: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -120.999865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.999865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.999865 (E_RNA) where: Base-Base interactions energy: -45.937 where: short stacking energy: -30.842 Base-Backbone interact. energy: 0.333 local terms energy: -75.461581 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: 6.213 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: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -144.501086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.501086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.501086 (E_RNA) where: Base-Base interactions energy: -57.600 where: short stacking energy: -35.689 Base-Backbone interact. energy: -0.197 local terms energy: -86.984898 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -562.668792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.668792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.668792 (E_RNA) where: Base-Base interactions energy: -402.256 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.042 local terms energy: -160.370899 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -540.262173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.262173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.262173 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.243 local terms energy: -147.458299 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -556.501206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.501206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.501206 (E_RNA) where: Base-Base interactions energy: -399.337 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.592 local terms energy: -156.572427 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -546.259997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.259997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.259997 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -152.795 Base-Backbone interact. energy: -0.006 local terms energy: -151.413047 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -529.766895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.766895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.766895 (E_RNA) where: Base-Base interactions energy: -383.223 where: short stacking energy: -147.830 Base-Backbone interact. energy: -0.001 local terms energy: -146.542742 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -324.326164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.326164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.326164 (E_RNA) where: Base-Base interactions energy: -201.212 where: short stacking energy: -93.776 Base-Backbone interact. energy: -0.867 local terms energy: -122.247488 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -28.816 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: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -195.745284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.745284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.745284 (E_RNA) where: Base-Base interactions energy: -91.575 where: short stacking energy: -57.517 Base-Backbone interact. energy: -2.168 local terms energy: -102.002427 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -5.540 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: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -166.767347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.767347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.767347 (E_RNA) where: Base-Base interactions energy: -73.800 where: short stacking energy: -63.236 Base-Backbone interact. energy: 4.400 local terms energy: -97.366960 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -5.538 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: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -146.500162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.500162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.500162 (E_RNA) where: Base-Base interactions energy: -54.279 where: short stacking energy: -42.581 Base-Backbone interact. energy: -0.969 local terms energy: -91.252236 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: 0.329 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: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -118.346241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.346241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.346241 (E_RNA) where: Base-Base interactions energy: -55.010 where: short stacking energy: -30.847 Base-Backbone interact. energy: -0.888 local terms energy: -62.940887 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -4.672 tors. eta vs tors. theta energy: 6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -543.721787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.721787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.721787 (E_RNA) where: Base-Base interactions energy: -389.112 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.122 local terms energy: -154.512438 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -560.627416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.627416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.627416 (E_RNA) where: Base-Base interactions energy: -392.197 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.049 local terms energy: -168.381511 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -47.693 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: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -550.373467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.373467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.373467 (E_RNA) where: Base-Base interactions energy: -393.499 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.003 local terms energy: -156.871741 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -43.404 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: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -540.985106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.985106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.985106 (E_RNA) where: Base-Base interactions energy: -389.665 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.135 local terms energy: -151.185077 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -533.923208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.923208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.923208 (E_RNA) where: Base-Base interactions energy: -381.517 where: short stacking energy: -144.470 Base-Backbone interact. energy: -0.001 local terms energy: -152.405125 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -48.463 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: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -318.818868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.818868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.818868 (E_RNA) where: Base-Base interactions energy: -194.559 where: short stacking energy: -82.115 Base-Backbone interact. energy: 0.095 local terms energy: -124.355690 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -235.934138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.934138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.934138 (E_RNA) where: Base-Base interactions energy: -127.976 where: short stacking energy: -66.838 Base-Backbone interact. energy: 3.666 local terms energy: -111.623780 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -15.318 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: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -172.654157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.654157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.654157 (E_RNA) where: Base-Base interactions energy: -82.248 where: short stacking energy: -63.975 Base-Backbone interact. energy: -0.140 local terms energy: -90.267086 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -5.568 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: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -128.720098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.720098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.720098 (E_RNA) where: Base-Base interactions energy: -39.538 where: short stacking energy: -34.975 Base-Backbone interact. energy: -0.142 local terms energy: -89.039919 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: 1.494 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: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -121.407224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.407224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.407224 (E_RNA) where: Base-Base interactions energy: -44.752 where: short stacking energy: -42.939 Base-Backbone interact. energy: 0.989 local terms energy: -77.644618 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -544.721309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.721309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.721309 (E_RNA) where: Base-Base interactions energy: -389.975 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.060 local terms energy: -154.686262 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -45.984 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: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -566.460867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.460867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.460867 (E_RNA) where: Base-Base interactions energy: -406.525 where: short stacking energy: -164.448 Base-Backbone interact. energy: 1.312 local terms energy: -161.248327 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -49.002 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: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -548.834052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.834052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.834052 (E_RNA) where: Base-Base interactions energy: -390.801 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.053 local terms energy: -157.979235 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -47.497 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: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -530.370261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.370261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.370261 (E_RNA) where: Base-Base interactions energy: -382.928 where: short stacking energy: -144.213 Base-Backbone interact. energy: -0.161 local terms energy: -147.564367 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -532.069153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.069153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.069153 (E_RNA) where: Base-Base interactions energy: -387.292 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.015 local terms energy: -144.761687 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -46.090 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: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -307.003202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.003202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.003202 (E_RNA) where: Base-Base interactions energy: -178.199 where: short stacking energy: -74.190 Base-Backbone interact. energy: -0.831 local terms energy: -127.973056 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -26.413 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -236.110092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.110092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.110092 (E_RNA) where: Base-Base interactions energy: -128.065 where: short stacking energy: -76.692 Base-Backbone interact. energy: -0.489 local terms energy: -107.555758 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -13.912 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: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -155.642011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.642011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.642011 (E_RNA) where: Base-Base interactions energy: -77.617 where: short stacking energy: -43.451 Base-Backbone interact. energy: -0.029 local terms energy: -77.995965 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: 3.155 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: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -131.977020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.977020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.977020 (E_RNA) where: Base-Base interactions energy: -43.751 where: short stacking energy: -28.865 Base-Backbone interact. energy: 0.345 local terms energy: -88.570283 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: 5.352 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: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -130.124796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.124796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.124796 (E_RNA) where: Base-Base interactions energy: -62.363 where: short stacking energy: -38.735 Base-Backbone interact. energy: 4.520 local terms energy: -72.281056 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -3.950 tors. eta vs tors. theta energy: 2.889 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: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -570.101258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.101258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.101258 (E_RNA) where: Base-Base interactions energy: -404.232 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.001 local terms energy: -165.867897 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -552.269059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.269059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.269059 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.292 local terms energy: -154.377892 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -47.358 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: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -550.162794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.162794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.162794 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -152.705 Base-Backbone interact. energy: -0.010 local terms energy: -158.609894 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -531.794806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.794806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.794806 (E_RNA) where: Base-Base interactions energy: -386.137 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.011 local terms energy: -145.646486 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -46.570 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: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -530.647777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.647777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.647777 (E_RNA) where: Base-Base interactions energy: -371.859 where: short stacking energy: -146.734 Base-Backbone interact. energy: -0.013 local terms energy: -158.776288 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.704 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -302.851327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.851327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.851327 (E_RNA) where: Base-Base interactions energy: -194.715 where: short stacking energy: -82.488 Base-Backbone interact. energy: -1.377 local terms energy: -106.758893 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -26.258 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -211.396653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.396653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.396653 (E_RNA) where: Base-Base interactions energy: -115.572 where: short stacking energy: -50.616 Base-Backbone interact. energy: -0.819 local terms energy: -95.005397 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: 1.500 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: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -145.781072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.781072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.781072 (E_RNA) where: Base-Base interactions energy: -68.482 where: short stacking energy: -38.061 Base-Backbone interact. energy: -1.069 local terms energy: -76.229567 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -1.792 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: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -137.968370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.968370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.968370 (E_RNA) where: Base-Base interactions energy: -46.059 where: short stacking energy: -37.968 Base-Backbone interact. energy: -0.957 local terms energy: -91.061073 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: 0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -127.281829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.281829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.281829 (E_RNA) where: Base-Base interactions energy: -49.336 where: short stacking energy: -43.044 Base-Backbone interact. energy: -0.223 local terms energy: -77.722955 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: 0.303 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: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -559.140043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.140043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.140043 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.031 local terms energy: -159.548052 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -45.895 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: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -553.872312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.872312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.872312 (E_RNA) where: Base-Base interactions energy: -399.732 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.003 local terms energy: -154.137096 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.399 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: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -555.553679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.553679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.553679 (E_RNA) where: Base-Base interactions energy: -397.739 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.005 local terms energy: -157.809845 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -49.191 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -538.324385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.324385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.324385 (E_RNA) where: Base-Base interactions energy: -380.231 where: short stacking energy: -146.700 Base-Backbone interact. energy: -0.106 local terms energy: -157.986583 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -47.774 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -534.504036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.504036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.504036 (E_RNA) where: Base-Base interactions energy: -381.713 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.168 local terms energy: -152.623450 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -297.141930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.141930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.141930 (E_RNA) where: Base-Base interactions energy: -181.993 where: short stacking energy: -101.713 Base-Backbone interact. energy: -0.705 local terms energy: -114.444243 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -228.849866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.849866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.849866 (E_RNA) where: Base-Base interactions energy: -118.439 where: short stacking energy: -73.346 Base-Backbone interact. energy: -0.360 local terms energy: -110.050441 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -142.743108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.743108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.743108 (E_RNA) where: Base-Base interactions energy: -60.457 where: short stacking energy: -53.775 Base-Backbone interact. energy: -0.826 local terms energy: -81.460060 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -10.367 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -5.017 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: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -138.116213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.116213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.116213 (E_RNA) where: Base-Base interactions energy: -54.495 where: short stacking energy: -48.718 Base-Backbone interact. energy: -0.357 local terms energy: -83.264342 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: 1.768 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: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -125.527360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.527360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.527360 (E_RNA) where: Base-Base interactions energy: -52.296 where: short stacking energy: -38.124 Base-Backbone interact. energy: 0.677 local terms energy: -73.908404 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -12.851 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -565.430614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.430614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.430614 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.008 local terms energy: -161.278422 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -558.735395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.735395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.735395 (E_RNA) where: Base-Base interactions energy: -404.641 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.024 local terms energy: -154.070683 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -554.067764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.067764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.067764 (E_RNA) where: Base-Base interactions energy: -390.231 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.009 local terms energy: -163.827448 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.778 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -528.839147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.839147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.839147 (E_RNA) where: Base-Base interactions energy: -390.172 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.100 local terms energy: -138.567667 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -525.957780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.957780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.957780 (E_RNA) where: Base-Base interactions energy: -376.945 where: short stacking energy: -146.309 Base-Backbone interact. energy: -0.044 local terms energy: -149.160723 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -332.766061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.766061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.766061 (E_RNA) where: Base-Base interactions energy: -211.033 where: short stacking energy: -99.238 Base-Backbone interact. energy: -0.047 local terms energy: -121.685762 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -25.267 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: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -163.561824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.561824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.561824 (E_RNA) where: Base-Base interactions energy: -76.703 where: short stacking energy: -64.080 Base-Backbone interact. energy: 1.586 local terms energy: -89.152451 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -6.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -220.128375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.128375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.128375 (E_RNA) where: Base-Base interactions energy: -126.156 where: short stacking energy: -68.204 Base-Backbone interact. energy: -0.518 local terms energy: -93.453692 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -19.786 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -135.229616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.229616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.229616 (E_RNA) where: Base-Base interactions energy: -60.026 where: short stacking energy: -28.146 Base-Backbone interact. energy: -1.660 local terms energy: -73.543622 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: 5.780 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -136.096600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.096600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.096600 (E_RNA) where: Base-Base interactions energy: -49.289 where: short stacking energy: -30.132 Base-Backbone interact. energy: -0.844 local terms energy: -85.963531 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: 5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -564.713598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.713598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.713598 (E_RNA) where: Base-Base interactions energy: -402.281 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.008 local terms energy: -163.438271 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -556.838445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.838445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838445 (E_RNA) where: Base-Base interactions energy: -397.090 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.004 local terms energy: -160.143090 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -548.838682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.838682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.838682 (E_RNA) where: Base-Base interactions energy: -397.057 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.137 local terms energy: -151.720977 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -530.886183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.886183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.886183 (E_RNA) where: Base-Base interactions energy: -382.930 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.001 local terms energy: -150.101519 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -42.477 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -527.659250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.659250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.659250 (E_RNA) where: Base-Base interactions energy: -387.932 where: short stacking energy: -136.498 Base-Backbone interact. energy: -0.692 local terms energy: -139.035105 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -44.280 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: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -322.455161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.455161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.455161 (E_RNA) where: Base-Base interactions energy: -211.482 where: short stacking energy: -93.549 Base-Backbone interact. energy: -0.108 local terms energy: -110.865406 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -17.200 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: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -202.382004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.382004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.382004 (E_RNA) where: Base-Base interactions energy: -105.118 where: short stacking energy: -55.187 Base-Backbone interact. energy: -0.198 local terms energy: -97.066762 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -8.526 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -247.316414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.316414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.316414 (E_RNA) where: Base-Base interactions energy: -157.129 where: short stacking energy: -70.571 Base-Backbone interact. energy: -0.448 local terms energy: -89.739200 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -11.462 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: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -135.180282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.180282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.180282 (E_RNA) where: Base-Base interactions energy: -58.580 where: short stacking energy: -33.348 Base-Backbone interact. energy: -1.634 local terms energy: -74.966019 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: 1.282 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -128.313044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.313044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.313044 (E_RNA) where: Base-Base interactions energy: -44.984 where: short stacking energy: -27.247 Base-Backbone interact. energy: -0.396 local terms energy: -82.932824 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: 1.190 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: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -565.781276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.781276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.781276 (E_RNA) where: Base-Base interactions energy: -404.561 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.003 local terms energy: -161.216913 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.994 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: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -550.575374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.575374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.575374 (E_RNA) where: Base-Base interactions energy: -396.085 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.290 local terms energy: -155.325523 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -543.788089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.788089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.788089 (E_RNA) where: Base-Base interactions energy: -399.239 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.000 local terms energy: -144.548803 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -43.697 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: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -546.226200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.226200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.226200 (E_RNA) where: Base-Base interactions energy: -380.814 where: short stacking energy: -147.510 Base-Backbone interact. energy: -0.002 local terms energy: -165.410283 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -48.312 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: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -519.859922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.859922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.859922 (E_RNA) where: Base-Base interactions energy: -379.742 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.002 local terms energy: -140.115209 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -42.594 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: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -327.343645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.343645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.343645 (E_RNA) where: Base-Base interactions energy: -201.907 where: short stacking energy: -82.518 Base-Backbone interact. energy: -1.600 local terms energy: -123.837258 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -17.860 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: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -274.582723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.582723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.582723 (E_RNA) where: Base-Base interactions energy: -166.065 where: short stacking energy: -71.166 Base-Backbone interact. energy: 0.075 local terms energy: -108.592801 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -201.504812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.504812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.504812 (E_RNA) where: Base-Base interactions energy: -91.935 where: short stacking energy: -49.996 Base-Backbone interact. energy: -0.401 local terms energy: -109.168125 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -14.197 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: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -141.869358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.869358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.869358 (E_RNA) where: Base-Base interactions energy: -58.354 where: short stacking energy: -32.241 Base-Backbone interact. energy: -1.786 local terms energy: -81.729740 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: 5.973 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: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -124.069652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.069652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.069652 (E_RNA) where: Base-Base interactions energy: -43.282 where: short stacking energy: -39.823 Base-Backbone interact. energy: -0.770 local terms energy: -80.017986 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: 2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -566.341962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.341962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.341962 (E_RNA) where: Base-Base interactions energy: -406.321 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.004 local terms energy: -160.017150 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -50.735 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: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -549.144387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.144387 (E_RNA) where: Base-Base interactions energy: -396.283 where: short stacking energy: -149.074 Base-Backbone interact. energy: -0.001 local terms energy: -152.860399 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.122 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: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -553.676725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.676725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.676725 (E_RNA) where: Base-Base interactions energy: -409.686 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.001 local terms energy: -143.989628 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -545.848337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.848337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.848337 (E_RNA) where: Base-Base interactions energy: -386.949 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.010 local terms energy: -160.047084 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -527.371317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.371317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.371317 (E_RNA) where: Base-Base interactions energy: -381.162 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.021 local terms energy: -146.188843 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -308.999542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.999542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.999542 (E_RNA) where: Base-Base interactions energy: -190.699 where: short stacking energy: -93.651 Base-Backbone interact. energy: 0.853 local terms energy: -119.153256 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -24.350 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: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -287.259674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.259674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.259674 (E_RNA) where: Base-Base interactions energy: -175.839 where: short stacking energy: -76.280 Base-Backbone interact. energy: -0.188 local terms energy: -111.233512 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -15.221 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: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -143.399893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.399893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.399893 (E_RNA) where: Base-Base interactions energy: -54.517 where: short stacking energy: -45.245 Base-Backbone interact. energy: -0.734 local terms energy: -88.148463 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: 4.007 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: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -137.323102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.323102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.323102 (E_RNA) where: Base-Base interactions energy: -61.686 where: short stacking energy: -34.390 Base-Backbone interact. energy: -0.114 local terms energy: -75.522981 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -0.829 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: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -116.940867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.940867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.940867 (E_RNA) where: Base-Base interactions energy: -59.580 where: short stacking energy: -28.183 Base-Backbone interact. energy: -0.766 local terms energy: -56.595045 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: 9.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -569.475434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.475434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.475434 (E_RNA) where: Base-Base interactions energy: -405.907 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.003 local terms energy: -163.565064 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -49.953 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: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -558.243861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.243861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.243861 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.002 local terms energy: -157.965526 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.369 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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -561.034403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.034403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.034403 (E_RNA) where: Base-Base interactions energy: -399.712 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.008 local terms energy: -161.313902 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -49.069 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: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -536.608995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.608995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.608995 (E_RNA) where: Base-Base interactions energy: -377.204 where: short stacking energy: -138.064 Base-Backbone interact. energy: -0.098 local terms energy: -159.307068 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -46.284 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: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -529.105112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.105112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.105112 (E_RNA) where: Base-Base interactions energy: -378.864 where: short stacking energy: -144.752 Base-Backbone interact. energy: -0.012 local terms energy: -150.229173 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -320.084406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.084406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.084406 (E_RNA) where: Base-Base interactions energy: -196.985 where: short stacking energy: -81.700 Base-Backbone interact. energy: -1.695 local terms energy: -121.761100 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -289.678063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.678063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.678063 (E_RNA) where: Base-Base interactions energy: -172.064 where: short stacking energy: -78.308 Base-Backbone interact. energy: -0.191 local terms energy: -117.422689 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -139.127252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.127252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.127252 (E_RNA) where: Base-Base interactions energy: -59.387 where: short stacking energy: -39.027 Base-Backbone interact. energy: -0.108 local terms energy: -79.908366 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: 4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -133.305359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.305359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.305359 (E_RNA) where: Base-Base interactions energy: -42.545 where: short stacking energy: -38.685 Base-Backbone interact. energy: -0.624 local terms energy: -90.136789 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -6.550 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: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -134.479237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.479237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.479237 (E_RNA) where: Base-Base interactions energy: -33.164 where: short stacking energy: -32.885 Base-Backbone interact. energy: -0.125 local terms energy: -101.189578 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -4.410 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: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -563.931220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.931220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.931220 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.240 local terms energy: -164.519117 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.985 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -559.168992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.168992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.168992 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.218 local terms energy: -165.675976 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -553.662995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.662995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.662995 (E_RNA) where: Base-Base interactions energy: -402.685 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.579 local terms energy: -150.398232 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -48.590 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: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -534.548880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.548880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.548880 (E_RNA) where: Base-Base interactions energy: -386.491 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.003 local terms energy: -148.054605 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -537.326365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.326365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.326365 (E_RNA) where: Base-Base interactions energy: -378.233 where: short stacking energy: -151.061 Base-Backbone interact. energy: -0.001 local terms energy: -159.091611 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -45.837 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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -345.868184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.868184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.868184 (E_RNA) where: Base-Base interactions energy: -234.138 where: short stacking energy: -93.348 Base-Backbone interact. energy: -0.352 local terms energy: -111.378480 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -28.253 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: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -329.746796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.746796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.746796 (E_RNA) where: Base-Base interactions energy: -222.115 where: short stacking energy: -86.206 Base-Backbone interact. energy: -0.436 local terms energy: -107.195673 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -17.985 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -160.122621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.122621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.122621 (E_RNA) where: Base-Base interactions energy: -67.422 where: short stacking energy: -44.801 Base-Backbone interact. energy: 3.057 local terms energy: -95.758130 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -5.397 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: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -132.177670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.177670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.177670 (E_RNA) where: Base-Base interactions energy: -45.659 where: short stacking energy: -25.537 Base-Backbone interact. energy: -0.867 local terms energy: -85.651644 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: 8.177 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: 117 Temperature: 1.350000 Total energy: -131.014030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.014030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.014030 (E_RNA) where: Base-Base interactions energy: -41.793 where: short stacking energy: -40.697 Base-Backbone interact. energy: -0.870 local terms energy: -88.350307 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -563.841017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.841017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.841017 (E_RNA) where: Base-Base interactions energy: -396.674 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.008 local terms energy: -167.527111 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -562.560735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.560735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.560735 (E_RNA) where: Base-Base interactions energy: -399.722 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.043 local terms energy: -162.795775 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -555.778481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.778481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.778481 (E_RNA) where: Base-Base interactions energy: -391.560 where: short stacking energy: -151.780 Base-Backbone interact. energy: -0.659 local terms energy: -163.559948 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.752 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: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -551.067051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.067051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.067051 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -150.315 Base-Backbone interact. energy: -0.007 local terms energy: -159.136582 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -537.638722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.638722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.638722 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.001 local terms energy: -150.689030 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -358.504361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.504361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.504361 (E_RNA) where: Base-Base interactions energy: -239.827 where: short stacking energy: -105.078 Base-Backbone interact. energy: -1.570 local terms energy: -117.107348 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -28.125 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: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -357.609164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.609164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.609164 (E_RNA) where: Base-Base interactions energy: -238.811 where: short stacking energy: -96.772 Base-Backbone interact. energy: 0.485 local terms energy: -119.284070 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -21.328 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: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -149.178718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.178718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.178718 (E_RNA) where: Base-Base interactions energy: -66.796 where: short stacking energy: -41.597 Base-Backbone interact. energy: -0.369 local terms energy: -82.014669 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -9.609 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: 118 Temperature: 1.300000 Total energy: -145.236978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.236978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.236978 (E_RNA) where: Base-Base interactions energy: -58.669 where: short stacking energy: -44.116 Base-Backbone interact. energy: 0.334 local terms energy: -86.902065 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -2.947 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -131.631397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.631397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.631397 (E_RNA) where: Base-Base interactions energy: -58.814 where: short stacking energy: -38.432 Base-Backbone interact. energy: 0.060 local terms energy: -75.685737 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -3.899 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -565.416483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.416483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.416483 (E_RNA) where: Base-Base interactions energy: -399.660 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.046 local terms energy: -166.888054 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -554.084832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.084832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.084832 (E_RNA) where: Base-Base interactions energy: -394.526 where: short stacking energy: -153.506 Base-Backbone interact. energy: -0.242 local terms energy: -159.749098 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -538.733975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.733975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.733975 (E_RNA) where: Base-Base interactions energy: -389.649 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.004 local terms energy: -149.081544 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -543.292298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.292298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.292298 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.674 local terms energy: -149.242238 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -46.893 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: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -543.097626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.097626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.097626 (E_RNA) where: Base-Base interactions energy: -398.161 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.012 local terms energy: -144.924254 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.930 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: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -348.485727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.485727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.485727 (E_RNA) where: Base-Base interactions energy: -235.874 where: short stacking energy: -93.462 Base-Backbone interact. energy: 0.955 local terms energy: -113.567460 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -21.892 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: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -354.763708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.763708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.763708 (E_RNA) where: Base-Base interactions energy: -220.479 where: short stacking energy: -89.272 Base-Backbone interact. energy: -0.066 local terms energy: -134.218568 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -28.307 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: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -158.388429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.388429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.388429 (E_RNA) where: Base-Base interactions energy: -53.399 where: short stacking energy: -28.673 Base-Backbone interact. energy: 2.382 local terms energy: -108.748774 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -16.084 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: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -134.915850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.915850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.915850 (E_RNA) where: Base-Base interactions energy: -50.356 where: short stacking energy: -30.948 Base-Backbone interact. energy: -0.669 local terms energy: -83.890498 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: 0.321 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: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -126.234776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.234776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.234776 (E_RNA) where: Base-Base interactions energy: -39.112 where: short stacking energy: -24.300 Base-Backbone interact. energy: -0.749 local terms energy: -86.373368 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: 3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -562.594233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.594233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.594233 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -161.817 Base-Backbone interact. energy: 0.083 local terms energy: -158.094468 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -543.093537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.093537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.093537 (E_RNA) where: Base-Base interactions energy: -384.317 where: short stacking energy: -148.503 Base-Backbone interact. energy: -0.046 local terms energy: -158.739610 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -553.705146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.705146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.705146 (E_RNA) where: Base-Base interactions energy: -396.015 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.003 local terms energy: -157.687512 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -49.174 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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -537.002264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.002264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.002264 (E_RNA) where: Base-Base interactions energy: -393.978 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.048 local terms energy: -142.975943 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -43.363 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: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -542.157116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.157116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.157116 (E_RNA) where: Base-Base interactions energy: -388.767 where: short stacking energy: -148.282 Base-Backbone interact. energy: 0.871 local terms energy: -154.262056 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -372.475358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.475358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.475358 (E_RNA) where: Base-Base interactions energy: -239.908 where: short stacking energy: -95.762 Base-Backbone interact. energy: 0.220 local terms energy: -132.787469 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -25.893 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: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -301.821493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.821493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.821493 (E_RNA) where: Base-Base interactions energy: -188.574 where: short stacking energy: -71.761 Base-Backbone interact. energy: 0.763 local terms energy: -114.227731 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -163.081921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.081921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.081921 (E_RNA) where: Base-Base interactions energy: -72.486 where: short stacking energy: -41.261 Base-Backbone interact. energy: 0.577 local terms energy: -91.172609 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: 3.196 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -156.278380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.278380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.278380 (E_RNA) where: Base-Base interactions energy: -82.504 where: short stacking energy: -39.535 Base-Backbone interact. energy: -0.088 local terms energy: -73.685933 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -6.009 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -122.716777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.716777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.716777 (E_RNA) where: Base-Base interactions energy: -55.420 where: short stacking energy: -36.291 Base-Backbone interact. energy: -1.192 local terms energy: -66.104202 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: 7.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -570.262588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.262588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.262588 (E_RNA) where: Base-Base interactions energy: -404.794 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.001 local terms energy: -165.467580 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -548.204665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.204665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.204665 (E_RNA) where: Base-Base interactions energy: -392.880 where: short stacking energy: -148.212 Base-Backbone interact. energy: 0.706 local terms energy: -156.320159 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -552.272670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.272670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.272670 (E_RNA) where: Base-Base interactions energy: -388.353 where: short stacking energy: -155.865 Base-Backbone interact. energy: -0.004 local terms energy: -163.915418 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -51.139 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: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -551.405409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.405409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.405409 (E_RNA) where: Base-Base interactions energy: -397.212 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.044 local terms energy: -154.149425 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -48.395 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -536.764968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.764968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.764968 (E_RNA) where: Base-Base interactions energy: -386.396 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.043 local terms energy: -150.454422 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -359.356435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.356435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.356435 (E_RNA) where: Base-Base interactions energy: -241.765 where: short stacking energy: -99.009 Base-Backbone interact. energy: -1.378 local terms energy: -116.213821 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.345 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -331.706254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.706254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.706254 (E_RNA) where: Base-Base interactions energy: -219.583 where: short stacking energy: -95.811 Base-Backbone interact. energy: 0.971 local terms energy: -113.093554 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -11.866 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -141.767811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.767811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.767811 (E_RNA) where: Base-Base interactions energy: -50.915 where: short stacking energy: -25.237 Base-Backbone interact. energy: 2.823 local terms energy: -93.675343 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: 4.967 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: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -131.609381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.609381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.609381 (E_RNA) where: Base-Base interactions energy: -46.022 where: short stacking energy: -24.922 Base-Backbone interact. energy: -0.721 local terms energy: -84.865511 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: 4.661 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: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -137.036441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.036441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.036441 (E_RNA) where: Base-Base interactions energy: -50.998 where: short stacking energy: -49.299 Base-Backbone interact. energy: -0.228 local terms energy: -85.810436 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -9.231 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: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -572.165067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.165067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.165067 (E_RNA) where: Base-Base interactions energy: -407.113 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.000 local terms energy: -165.199284 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -548.778446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.778446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.778446 (E_RNA) where: Base-Base interactions energy: -392.990 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.013 local terms energy: -156.529778 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -546.750880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.750880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.750880 (E_RNA) where: Base-Base interactions energy: -397.445 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.821 local terms energy: -149.265473 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -550.876711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.876711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.876711 (E_RNA) where: Base-Base interactions energy: -387.489 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.331 local terms energy: -163.057474 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -48.927 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -549.586584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.586584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.586584 (E_RNA) where: Base-Base interactions energy: -391.211 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.388 local terms energy: -157.987545 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -49.441 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: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -358.614536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.614536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.614536 (E_RNA) where: Base-Base interactions energy: -242.484 where: short stacking energy: -109.354 Base-Backbone interact. energy: 2.963 local terms energy: -119.092903 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -21.963 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: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -345.850846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.850846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.850846 (E_RNA) where: Base-Base interactions energy: -231.986 where: short stacking energy: -107.689 Base-Backbone interact. energy: 0.457 local terms energy: -114.322752 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -180.352562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.352562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.352562 (E_RNA) where: Base-Base interactions energy: -94.100 where: short stacking energy: -37.561 Base-Backbone interact. energy: -0.789 local terms energy: -85.463541 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -2.618 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -139.532799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.532799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.532799 (E_RNA) where: Base-Base interactions energy: -59.746 where: short stacking energy: -42.735 Base-Backbone interact. energy: -1.131 local terms energy: -80.084095 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -124.843875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.843875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.843875 (E_RNA) where: Base-Base interactions energy: -62.572 where: short stacking energy: -36.160 Base-Backbone interact. energy: -0.518 local terms energy: -61.753868 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: 2.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -573.528091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.528091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528091 (E_RNA) where: Base-Base interactions energy: -403.178 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.000 local terms energy: -170.354253 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -544.737100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.737100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.737100 (E_RNA) where: Base-Base interactions energy: -393.895 where: short stacking energy: -154.107 Base-Backbone interact. energy: -0.048 local terms energy: -150.794421 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -540.718537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.718537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.718537 (E_RNA) where: Base-Base interactions energy: -385.149 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.060 local terms energy: -156.202070 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -546.918504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.918504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.918504 (E_RNA) where: Base-Base interactions energy: -401.879 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.042 local terms energy: -144.997648 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -51.475 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: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -539.546950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.546950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.546950 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.300 local terms energy: -142.845405 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -46.203 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: 123 Temperature: 1.150000 Total energy: -308.321468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.321468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.321468 (E_RNA) where: Base-Base interactions energy: -195.799 where: short stacking energy: -79.381 Base-Backbone interact. energy: 0.973 local terms energy: -113.835817 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -350.685641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.685641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.685641 (E_RNA) where: Base-Base interactions energy: -238.044 where: short stacking energy: -96.903 Base-Backbone interact. energy: 0.236 local terms energy: -113.659419 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -154.744280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.744280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.744280 (E_RNA) where: Base-Base interactions energy: -70.879 where: short stacking energy: -47.114 Base-Backbone interact. energy: 0.197 local terms energy: -84.062217 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -139.605758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.605758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.605758 (E_RNA) where: Base-Base interactions energy: -49.506 where: short stacking energy: -45.508 Base-Backbone interact. energy: -0.535 local terms energy: -89.565213 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -120.178089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.178089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.178089 (E_RNA) where: Base-Base interactions energy: -38.627 where: short stacking energy: -37.084 Base-Backbone interact. energy: -0.389 local terms energy: -81.161612 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -564.918308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.918308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.918308 (E_RNA) where: Base-Base interactions energy: -404.684 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.003 local terms energy: -160.231431 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -46.889 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: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -562.531198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.531198 (E_RNA) where: Base-Base interactions energy: -398.124 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.002 local terms energy: -164.405668 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -555.038021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.038021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.038021 (E_RNA) where: Base-Base interactions energy: -398.424 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.002 local terms energy: -156.612841 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -539.357432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.357432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.357432 (E_RNA) where: Base-Base interactions energy: -381.417 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.149 local terms energy: -158.052319 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -532.927966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.927966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.927966 (E_RNA) where: Base-Base interactions energy: -387.514 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.147 local terms energy: -145.267326 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -275.056430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.056430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.056430 (E_RNA) where: Base-Base interactions energy: -161.744 where: short stacking energy: -76.263 Base-Backbone interact. energy: -0.523 local terms energy: -112.790337 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -23.060 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: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -353.755633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.755633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.755633 (E_RNA) where: Base-Base interactions energy: -234.944 where: short stacking energy: -94.422 Base-Backbone interact. energy: -0.198 local terms energy: -119.053760 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -138.993949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.993949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.993949 (E_RNA) where: Base-Base interactions energy: -45.758 where: short stacking energy: -43.001 Base-Backbone interact. energy: 0.204 local terms energy: -93.439346 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -1.773 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: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -132.703936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.703936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.703936 (E_RNA) where: Base-Base interactions energy: -49.228 where: short stacking energy: -36.485 Base-Backbone interact. energy: -1.845 local terms energy: -82.644111 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: 6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -134.199492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.199492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.199492 (E_RNA) where: Base-Base interactions energy: -40.641 where: short stacking energy: -31.770 Base-Backbone interact. energy: -1.967 local terms energy: -91.590942 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: 0.999 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: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -565.514426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.514426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.514426 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.469 local terms energy: -156.152376 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -554.984371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.984371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.984371 (E_RNA) where: Base-Base interactions energy: -394.557 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.005 local terms energy: -160.422400 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -47.086 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: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -553.497113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.497113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.497113 (E_RNA) where: Base-Base interactions energy: -400.701 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.049 local terms energy: -153.325403 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -543.125306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.125306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.125306 (E_RNA) where: Base-Base interactions energy: -390.149 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.049 local terms energy: -152.927098 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.402 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: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -529.086378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.086378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.086378 (E_RNA) where: Base-Base interactions energy: -374.694 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.000 local terms energy: -154.392276 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -47.499 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: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -366.525731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.525731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.525731 (E_RNA) where: Base-Base interactions energy: -248.656 where: short stacking energy: -95.247 Base-Backbone interact. energy: -0.968 local terms energy: -116.901171 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -24.964 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: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -251.320854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.320854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.320854 (E_RNA) where: Base-Base interactions energy: -146.521 where: short stacking energy: -64.878 Base-Backbone interact. energy: -0.468 local terms energy: -104.331879 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -149.054086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.054086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.054086 (E_RNA) where: Base-Base interactions energy: -55.187 where: short stacking energy: -39.195 Base-Backbone interact. energy: 0.192 local terms energy: -94.059191 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -1.581 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: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -132.244552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.244552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.244552 (E_RNA) where: Base-Base interactions energy: -49.767 where: short stacking energy: -42.952 Base-Backbone interact. energy: -0.620 local terms energy: -81.858316 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -9.060 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: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -143.203781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.203781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.203781 (E_RNA) where: Base-Base interactions energy: -55.216 where: short stacking energy: -35.620 Base-Backbone interact. energy: 0.636 local terms energy: -88.623753 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -3.151 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: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -544.060785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.060785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.060785 (E_RNA) where: Base-Base interactions energy: -395.553 where: short stacking energy: -151.209 Base-Backbone interact. energy: 0.847 local terms energy: -149.354030 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -555.375701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.375701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.375701 (E_RNA) where: Base-Base interactions energy: -397.091 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.007 local terms energy: -158.387064 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -553.994618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.994618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994618 (E_RNA) where: Base-Base interactions energy: -393.182 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.001 local terms energy: -160.812212 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.075 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: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -542.957908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.957908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.957908 (E_RNA) where: Base-Base interactions energy: -396.414 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.002 local terms energy: -146.541702 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -48.614 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: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -531.890632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.890632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.890632 (E_RNA) where: Base-Base interactions energy: -376.966 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.001 local terms energy: -154.923794 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -351.982543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.982543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.982543 (E_RNA) where: Base-Base interactions energy: -229.185 where: short stacking energy: -91.465 Base-Backbone interact. energy: 1.947 local terms energy: -125.143698 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -263.963600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.963600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.963600 (E_RNA) where: Base-Base interactions energy: -163.655 where: short stacking energy: -72.514 Base-Backbone interact. energy: -0.170 local terms energy: -100.158782 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -137.425232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.425232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.425232 (E_RNA) where: Base-Base interactions energy: -51.716 where: short stacking energy: -40.285 Base-Backbone interact. energy: -0.753 local terms energy: -85.696113 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: 2.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -128.531305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.531305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.531305 (E_RNA) where: Base-Base interactions energy: -42.831 where: short stacking energy: -31.169 Base-Backbone interact. energy: -0.943 local terms energy: -84.757961 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: 0.366 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: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -129.527882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.527882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.527882 (E_RNA) where: Base-Base interactions energy: -65.498 where: short stacking energy: -38.814 Base-Backbone interact. energy: -0.749 local terms energy: -63.281016 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: 3.769 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: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -553.391624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.391624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.391624 (E_RNA) where: Base-Base interactions energy: -402.248 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.188 local terms energy: -150.955893 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -550.130530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.130530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.130530 (E_RNA) where: Base-Base interactions energy: -389.677 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.042 local terms energy: -161.098844 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -552.748772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.748772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.748772 (E_RNA) where: Base-Base interactions energy: -395.843 where: short stacking energy: -157.151 Base-Backbone interact. energy: 1.586 local terms energy: -159.426070 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -544.484727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.484727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.484727 (E_RNA) where: Base-Base interactions energy: -392.855 where: short stacking energy: -152.683 Base-Backbone interact. energy: -0.296 local terms energy: -151.334662 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -525.273420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.273420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.273420 (E_RNA) where: Base-Base interactions energy: -382.737 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.312 local terms energy: -142.224153 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -45.446 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: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -360.460905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.460905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.460905 (E_RNA) where: Base-Base interactions energy: -235.777 where: short stacking energy: -107.572 Base-Backbone interact. energy: -0.219 local terms energy: -124.464840 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -29.392 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -266.681031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.681031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.681031 (E_RNA) where: Base-Base interactions energy: -148.635 where: short stacking energy: -73.231 Base-Backbone interact. energy: -0.866 local terms energy: -117.180017 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -138.481361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.481361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.481361 (E_RNA) where: Base-Base interactions energy: -58.376 where: short stacking energy: -37.383 Base-Backbone interact. energy: -0.663 local terms energy: -79.797360 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: 2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -155.324761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.324761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.324761 (E_RNA) where: Base-Base interactions energy: -73.478 where: short stacking energy: -37.573 Base-Backbone interact. energy: -0.804 local terms energy: -81.043171 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -1.574 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: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -120.542288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.542288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.542288 (E_RNA) where: Base-Base interactions energy: -35.947 where: short stacking energy: -22.434 Base-Backbone interact. energy: -0.353 local terms energy: -84.242366 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: 5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -558.365780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.365780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.365780 (E_RNA) where: Base-Base interactions energy: -404.953 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.703 local terms energy: -152.709802 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -553.176242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.176242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.176242 (E_RNA) where: Base-Base interactions energy: -399.999 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.009 local terms energy: -153.168302 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -47.104 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: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -541.201581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.201581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.201581 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.002 local terms energy: -150.831373 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -46.966 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: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -536.342003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.342003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.342003 (E_RNA) where: Base-Base interactions energy: -386.856 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.092 local terms energy: -149.394315 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -46.645 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: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -521.848422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.848422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.848422 (E_RNA) where: Base-Base interactions energy: -379.136 where: short stacking energy: -142.200 Base-Backbone interact. energy: -0.010 local terms energy: -142.702543 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -47.523 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -387.764963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.764963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.764963 (E_RNA) where: Base-Base interactions energy: -257.294 where: short stacking energy: -111.236 Base-Backbone interact. energy: -0.328 local terms energy: -130.142406 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -30.956 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: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -248.976161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.976161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.976161 (E_RNA) where: Base-Base interactions energy: -164.115 where: short stacking energy: -70.826 Base-Backbone interact. energy: -0.676 local terms energy: -84.184899 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -0.603 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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -149.764552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.764552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.764552 (E_RNA) where: Base-Base interactions energy: -55.750 where: short stacking energy: -40.392 Base-Backbone interact. energy: -0.469 local terms energy: -93.701214 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: 0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -134.364241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.364241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.364241 (E_RNA) where: Base-Base interactions energy: -59.518 where: short stacking energy: -30.274 Base-Backbone interact. energy: 0.404 local terms energy: -75.432107 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: 6.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -133.415650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.415650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.415650 (E_RNA) where: Base-Base interactions energy: -62.737 where: short stacking energy: -40.720 Base-Backbone interact. energy: 8.903 local terms energy: -79.581917 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: 2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -564.165342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.165342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.165342 (E_RNA) where: Base-Base interactions energy: -397.644 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.415 local terms energy: -166.105467 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -555.660971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.660971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.660971 (E_RNA) where: Base-Base interactions energy: -399.716 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.015 local terms energy: -155.930524 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -46.809 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: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -545.744577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.744577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.744577 (E_RNA) where: Base-Base interactions energy: -391.369 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.000 local terms energy: -154.426159 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -532.199025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.199025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.199025 (E_RNA) where: Base-Base interactions energy: -383.313 where: short stacking energy: -140.995 Base-Backbone interact. energy: -0.122 local terms energy: -148.764462 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -41.800 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: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -539.622205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.622205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.622205 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.013 local terms energy: -150.588724 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.686 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -421.328997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.328997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.328997 (E_RNA) where: Base-Base interactions energy: -300.226 where: short stacking energy: -113.555 Base-Backbone interact. energy: -0.560 local terms energy: -120.542589 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -28.272 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -246.897265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.897265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.897265 (E_RNA) where: Base-Base interactions energy: -150.979 where: short stacking energy: -65.507 Base-Backbone interact. energy: 0.542 local terms energy: -96.459939 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -3.661 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -139.178048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.178048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.178048 (E_RNA) where: Base-Base interactions energy: -53.279 where: short stacking energy: -46.400 Base-Backbone interact. energy: -0.275 local terms energy: -85.623543 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: 0.192 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: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -144.127658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.127658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.127658 (E_RNA) where: Base-Base interactions energy: -45.349 where: short stacking energy: -35.669 Base-Backbone interact. energy: -1.183 local terms energy: -97.595698 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -3.050 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: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -133.497406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.497406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.497406 (E_RNA) where: Base-Base interactions energy: -50.372 where: short stacking energy: -35.746 Base-Backbone interact. energy: -0.633 local terms energy: -82.491650 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -4.687 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: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -562.555467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.555467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.555467 (E_RNA) where: Base-Base interactions energy: -406.524 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.002 local terms energy: -156.029119 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.171 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: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -552.176875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.176875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.176875 (E_RNA) where: Base-Base interactions energy: -395.361 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.002 local terms energy: -156.814341 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -46.146 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: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -548.653584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.653584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.653584 (E_RNA) where: Base-Base interactions energy: -390.593 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.145 local terms energy: -157.916249 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -535.319099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.319099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.319099 (E_RNA) where: Base-Base interactions energy: -386.550 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.001 local terms energy: -148.768158 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -44.916 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -527.101132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.101132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.101132 (E_RNA) where: Base-Base interactions energy: -379.131 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.042 local terms energy: -147.927818 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -45.581 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: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -395.677410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.677410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.677410 (E_RNA) where: Base-Base interactions energy: -275.480 where: short stacking energy: -111.041 Base-Backbone interact. energy: 1.048 local terms energy: -121.244965 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -247.659680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.659680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.659680 (E_RNA) where: Base-Base interactions energy: -143.063 where: short stacking energy: -66.286 Base-Backbone interact. energy: -0.351 local terms energy: -104.245486 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -144.594398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.594398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.594398 (E_RNA) where: Base-Base interactions energy: -61.447 where: short stacking energy: -45.726 Base-Backbone interact. energy: -0.034 local terms energy: -83.888202 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -142.936887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.936887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.936887 (E_RNA) where: Base-Base interactions energy: -59.082 where: short stacking energy: -28.097 Base-Backbone interact. energy: -1.993 local terms energy: -82.732889 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -137.657870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.657870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.657870 (E_RNA) where: Base-Base interactions energy: -53.512 where: short stacking energy: -41.888 Base-Backbone interact. energy: -0.385 local terms energy: -83.760489 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -5.063 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: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -569.729045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.729045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.729045 (E_RNA) where: Base-Base interactions energy: -398.258 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.007 local terms energy: -171.464007 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -48.480 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: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -554.583439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.583439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.583439 (E_RNA) where: Base-Base interactions energy: -393.861 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.081 local terms energy: -160.641334 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -48.752 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -546.616766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.616766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.616766 (E_RNA) where: Base-Base interactions energy: -392.468 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.066 local terms energy: -154.216897 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -533.972487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.972487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.972487 (E_RNA) where: Base-Base interactions energy: -372.769 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.192 local terms energy: -161.065889 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -524.777297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.777297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.777297 (E_RNA) where: Base-Base interactions energy: -380.451 where: short stacking energy: -139.666 Base-Backbone interact. energy: -0.291 local terms energy: -144.035487 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -420.547466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.547466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.547466 (E_RNA) where: Base-Base interactions energy: -310.264 where: short stacking energy: -120.977 Base-Backbone interact. energy: 0.800 local terms energy: -111.084193 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -249.338540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.338540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.338540 (E_RNA) where: Base-Base interactions energy: -157.218 where: short stacking energy: -49.929 Base-Backbone interact. energy: -0.982 local terms energy: -91.138883 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -161.488314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.488314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.488314 (E_RNA) where: Base-Base interactions energy: -71.549 where: short stacking energy: -60.050 Base-Backbone interact. energy: 1.599 local terms energy: -91.538229 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -7.582 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -122.427515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.427515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.427515 (E_RNA) where: Base-Base interactions energy: -43.732 where: short stacking energy: -41.622 Base-Backbone interact. energy: 0.135 local terms energy: -78.830028 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -3.648 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: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -129.525056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.525056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.525056 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -39.736 Base-Backbone interact. energy: 1.049 local terms energy: -80.460153 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: 3.191 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: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -567.305994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.305994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.305994 (E_RNA) where: Base-Base interactions energy: -407.179 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.087 local terms energy: -160.040168 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -52.222 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: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -551.423210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.423210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.423210 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -147.773 Base-Backbone interact. energy: -0.003 local terms energy: -161.953302 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -553.257786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.257786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.257786 (E_RNA) where: Base-Base interactions energy: -398.469 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.162 local terms energy: -154.626751 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -45.528 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: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -539.313208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.313208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.313208 (E_RNA) where: Base-Base interactions energy: -381.421 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.003 local terms energy: -157.888834 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -46.319 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: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -520.953603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.953603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.953603 (E_RNA) where: Base-Base interactions energy: -376.187 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.046 local terms energy: -145.829949 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -422.362322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.362322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.362322 (E_RNA) where: Base-Base interactions energy: -308.827 where: short stacking energy: -121.763 Base-Backbone interact. energy: -1.202 local terms energy: -112.333776 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -27.635 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: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -269.447363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.447363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.447363 (E_RNA) where: Base-Base interactions energy: -160.477 where: short stacking energy: -68.694 Base-Backbone interact. energy: -0.958 local terms energy: -109.263431 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -150.300746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.300746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.300746 (E_RNA) where: Base-Base interactions energy: -71.352 where: short stacking energy: -39.124 Base-Backbone interact. energy: -0.423 local terms energy: -78.525697 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: 5.419 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: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -149.107215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.107215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.107215 (E_RNA) where: Base-Base interactions energy: -70.455 where: short stacking energy: -31.254 Base-Backbone interact. energy: -1.407 local terms energy: -79.281846 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -118.076394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.076394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.076394 (E_RNA) where: Base-Base interactions energy: -42.489 where: short stacking energy: -33.778 Base-Backbone interact. energy: -0.580 local terms energy: -75.367188 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -10.120 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: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -568.176222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.176222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.176222 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.240 local terms energy: -164.756733 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -552.815033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.815033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.815033 (E_RNA) where: Base-Base interactions energy: -395.773 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.578 local terms energy: -156.464565 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -542.148239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.148239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.148239 (E_RNA) where: Base-Base interactions energy: -387.499 where: short stacking energy: -154.609 Base-Backbone interact. energy: -0.071 local terms energy: -155.168929 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -533.969222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.969222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.969222 (E_RNA) where: Base-Base interactions energy: -388.229 where: short stacking energy: -145.351 Base-Backbone interact. energy: -0.002 local terms energy: -146.953074 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -42.103 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: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -536.962451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.962451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.962451 (E_RNA) where: Base-Base interactions energy: -390.857 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.008 local terms energy: -146.597261 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -406.874325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.874325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.874325 (E_RNA) where: Base-Base interactions energy: -282.180 where: short stacking energy: -104.409 Base-Backbone interact. energy: 0.311 local terms energy: -125.005704 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -25.189 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: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -292.350068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.350068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.350068 (E_RNA) where: Base-Base interactions energy: -188.794 where: short stacking energy: -84.914 Base-Backbone interact. energy: -0.171 local terms energy: -104.401046 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -164.122347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.122347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.122347 (E_RNA) where: Base-Base interactions energy: -66.829 where: short stacking energy: -41.874 Base-Backbone interact. energy: -0.694 local terms energy: -96.599870 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -20.643 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -141.622705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.622705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.622705 (E_RNA) where: Base-Base interactions energy: -44.529 where: short stacking energy: -42.887 Base-Backbone interact. energy: 0.477 local terms energy: -99.339741 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -131.989393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.989393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.989393 (E_RNA) where: Base-Base interactions energy: -59.590 where: short stacking energy: -34.526 Base-Backbone interact. energy: 0.003 local terms energy: -72.401572 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: 4.375 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: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -579.698061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.698061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.698061 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.001 local terms energy: -165.193376 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -559.049866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.049866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.049866 (E_RNA) where: Base-Base interactions energy: -399.646 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.003 local terms energy: -159.401477 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -557.101535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.101535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.101535 (E_RNA) where: Base-Base interactions energy: -395.745 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.246 local terms energy: -161.110472 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -545.972680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.972680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.972680 (E_RNA) where: Base-Base interactions energy: -394.698 where: short stacking energy: -147.897 Base-Backbone interact. energy: 0.554 local terms energy: -152.974351 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -517.338567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.338567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.338567 (E_RNA) where: Base-Base interactions energy: -377.315 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.029 local terms energy: -139.994985 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -47.998 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: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -425.907214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.907214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.907214 (E_RNA) where: Base-Base interactions energy: -286.583 where: short stacking energy: -126.523 Base-Backbone interact. energy: -0.594 local terms energy: -138.729821 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -340.125470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.125470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.125470 (E_RNA) where: Base-Base interactions energy: -224.202 where: short stacking energy: -91.441 Base-Backbone interact. energy: -0.411 local terms energy: -115.512758 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -22.417 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: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -219.854507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.854507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.854507 (E_RNA) where: Base-Base interactions energy: -124.520 where: short stacking energy: -62.670 Base-Backbone interact. energy: 2.697 local terms energy: -98.031383 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -8.424 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: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -143.913034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.913034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.913034 (E_RNA) where: Base-Base interactions energy: -51.506 where: short stacking energy: -38.957 Base-Backbone interact. energy: 0.106 local terms energy: -93.235331 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: 1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -136.431511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.431511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.431511 (E_RNA) where: Base-Base interactions energy: -42.829 where: short stacking energy: -26.593 Base-Backbone interact. energy: -0.847 local terms energy: -92.905516 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: 0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -564.320069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.320069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.320069 (E_RNA) where: Base-Base interactions energy: -403.292 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.002 local terms energy: -161.026866 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -558.693951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.693951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.693951 (E_RNA) where: Base-Base interactions energy: -399.484 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.168 local terms energy: -159.042618 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -553.645019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.645019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.645019 (E_RNA) where: Base-Base interactions energy: -392.305 where: short stacking energy: -151.045 Base-Backbone interact. energy: 0.108 local terms energy: -161.447568 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -537.645708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.645708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.645708 (E_RNA) where: Base-Base interactions energy: -395.032 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.631 local terms energy: -142.053927 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -511.263832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.263832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.263832 (E_RNA) where: Base-Base interactions energy: -353.437 where: short stacking energy: -138.112 Base-Backbone interact. energy: -0.022 local terms energy: -157.805397 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -401.234427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.234427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.234427 (E_RNA) where: Base-Base interactions energy: -283.972 where: short stacking energy: -108.997 Base-Backbone interact. energy: -0.833 local terms energy: -116.429647 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -366.776564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.776564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.776564 (E_RNA) where: Base-Base interactions energy: -241.555 where: short stacking energy: -97.713 Base-Backbone interact. energy: -0.162 local terms energy: -125.059234 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -26.065 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: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -234.444062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.444062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.444062 (E_RNA) where: Base-Base interactions energy: -138.007 where: short stacking energy: -69.821 Base-Backbone interact. energy: 1.591 local terms energy: -98.028251 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -18.952 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: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -139.794109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.794109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.794109 (E_RNA) where: Base-Base interactions energy: -52.067 where: short stacking energy: -41.047 Base-Backbone interact. energy: -0.197 local terms energy: -87.529689 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -4.515 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: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -139.620977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.620977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.620977 (E_RNA) where: Base-Base interactions energy: -50.344 where: short stacking energy: -36.035 Base-Backbone interact. energy: -0.455 local terms energy: -88.821959 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -13.928 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -572.417206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.417206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.417206 (E_RNA) where: Base-Base interactions energy: -402.122 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.003 local terms energy: -170.292389 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -53.307 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: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -563.186993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.186993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.186993 (E_RNA) where: Base-Base interactions energy: -405.265 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.126 local terms energy: -157.796682 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -552.844674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.844674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.844674 (E_RNA) where: Base-Base interactions energy: -396.816 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.175 local terms energy: -157.234277 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -548.805634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.805634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.805634 (E_RNA) where: Base-Base interactions energy: -381.954 where: short stacking energy: -148.818 Base-Backbone interact. energy: -0.003 local terms energy: -167.408506 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -520.336510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.336510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.336510 (E_RNA) where: Base-Base interactions energy: -375.068 where: short stacking energy: -144.420 Base-Backbone interact. energy: -0.221 local terms energy: -145.047970 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -43.938 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: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -393.878128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.878128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.878128 (E_RNA) where: Base-Base interactions energy: -266.802 where: short stacking energy: -108.646 Base-Backbone interact. energy: -0.288 local terms energy: -126.788476 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -27.743 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: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -372.069748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.069748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.069748 (E_RNA) where: Base-Base interactions energy: -251.608 where: short stacking energy: -96.256 Base-Backbone interact. energy: -0.180 local terms energy: -120.282152 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -264.570923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.570923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.570923 (E_RNA) where: Base-Base interactions energy: -169.174 where: short stacking energy: -79.922 Base-Backbone interact. energy: -0.670 local terms energy: -94.727597 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -138.082861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.082861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.082861 (E_RNA) where: Base-Base interactions energy: -47.303 where: short stacking energy: -38.572 Base-Backbone interact. energy: -0.428 local terms energy: -90.351577 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -118.060766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.060766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.060766 (E_RNA) where: Base-Base interactions energy: -38.532 where: short stacking energy: -31.532 Base-Backbone interact. energy: 4.945 local terms energy: -84.473313 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: 0.289 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: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -567.656785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.656785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.656785 (E_RNA) where: Base-Base interactions energy: -401.452 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.017 local terms energy: -166.188056 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -51.721 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: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -554.942962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.942962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.942962 (E_RNA) where: Base-Base interactions energy: -398.049 where: short stacking energy: -155.899 Base-Backbone interact. energy: 0.122 local terms energy: -157.015655 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -46.804 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: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -553.252865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.252865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.252865 (E_RNA) where: Base-Base interactions energy: -390.130 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.306 local terms energy: -165.241489 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -512.184111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.184111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.184111 (E_RNA) where: Base-Base interactions energy: -376.807 where: short stacking energy: -140.804 Base-Backbone interact. energy: -0.333 local terms energy: -135.043984 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -37.163 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: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -535.412094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.412094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.412094 (E_RNA) where: Base-Base interactions energy: -387.832 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.007 local terms energy: -147.573410 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -46.863 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: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -415.817872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.817872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.817872 (E_RNA) where: Base-Base interactions energy: -296.358 where: short stacking energy: -108.850 Base-Backbone interact. energy: -0.053 local terms energy: -119.473389 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -384.956394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.956394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.956394 (E_RNA) where: Base-Base interactions energy: -269.468 where: short stacking energy: -109.940 Base-Backbone interact. energy: -0.707 local terms energy: -115.360228 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -17.463 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: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -245.056887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.056887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.056887 (E_RNA) where: Base-Base interactions energy: -160.929 where: short stacking energy: -56.723 Base-Backbone interact. energy: 4.734 local terms energy: -88.861190 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -5.437 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -141.572288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.572288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.572288 (E_RNA) where: Base-Base interactions energy: -55.072 where: short stacking energy: -29.020 Base-Backbone interact. energy: -0.187 local terms energy: -86.313094 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: 0.723 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: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -133.813278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.813278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.813278 (E_RNA) where: Base-Base interactions energy: -43.500 where: short stacking energy: -43.121 Base-Backbone interact. energy: -0.965 local terms energy: -89.348625 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: 2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -569.582295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.582295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582295 (E_RNA) where: Base-Base interactions energy: -403.975 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.049 local terms energy: -165.558694 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -51.499 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: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -555.136159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.136159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.136159 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.503 local terms energy: -157.885270 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -548.604414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.604414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.604414 (E_RNA) where: Base-Base interactions energy: -382.446 where: short stacking energy: -145.625 Base-Backbone interact. energy: -0.001 local terms energy: -167.144037 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -521.891436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.891436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.891436 (E_RNA) where: Base-Base interactions energy: -372.087 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.132 local terms energy: -149.671833 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -43.814 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: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -527.161885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.161885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.161885 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.005 local terms energy: -145.061549 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -411.292382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.292382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.292382 (E_RNA) where: Base-Base interactions energy: -286.548 where: short stacking energy: -119.518 Base-Backbone interact. energy: 0.283 local terms energy: -125.027471 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -383.294013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.294013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.294013 (E_RNA) where: Base-Base interactions energy: -264.403 where: short stacking energy: -104.253 Base-Backbone interact. energy: -0.110 local terms energy: -118.792573 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -276.136498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.136498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.136498 (E_RNA) where: Base-Base interactions energy: -176.287 where: short stacking energy: -71.698 Base-Backbone interact. energy: -0.383 local terms energy: -99.467222 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -24.339 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: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -134.980827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.980827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.980827 (E_RNA) where: Base-Base interactions energy: -59.406 where: short stacking energy: -48.127 Base-Backbone interact. energy: -0.435 local terms energy: -75.140155 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: 0.291 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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -123.265328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.265328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.265328 (E_RNA) where: Base-Base interactions energy: -44.139 where: short stacking energy: -29.589 Base-Backbone interact. energy: -1.120 local terms energy: -78.823079 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: 1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -568.647015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.647015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.647015 (E_RNA) where: Base-Base interactions energy: -402.219 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.003 local terms energy: -166.425114 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -552.936358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.936358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.936358 (E_RNA) where: Base-Base interactions energy: -401.522 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.572 local terms energy: -150.842665 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -46.018 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: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -549.459191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.459191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.459191 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.001 local terms energy: -153.747571 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -543.432146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.432146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.432146 (E_RNA) where: Base-Base interactions energy: -392.218 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.000 local terms energy: -151.214105 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -48.320 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: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -515.128600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.128600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.128600 (E_RNA) where: Base-Base interactions energy: -361.040 where: short stacking energy: -133.507 Base-Backbone interact. energy: -0.009 local terms energy: -154.080086 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -409.728844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.728844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.728844 (E_RNA) where: Base-Base interactions energy: -286.503 where: short stacking energy: -120.463 Base-Backbone interact. energy: -0.162 local terms energy: -123.063243 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -398.868538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.868538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.868538 (E_RNA) where: Base-Base interactions energy: -287.651 where: short stacking energy: -125.820 Base-Backbone interact. energy: -0.359 local terms energy: -111.773330 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -249.891561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.891561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.891561 (E_RNA) where: Base-Base interactions energy: -160.224 where: short stacking energy: -65.214 Base-Backbone interact. energy: 1.064 local terms energy: -90.731550 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -11.713 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -139.757641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.757641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.757641 (E_RNA) where: Base-Base interactions energy: -58.709 where: short stacking energy: -35.460 Base-Backbone interact. energy: 0.250 local terms energy: -81.299136 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -131.851015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.851015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.851015 (E_RNA) where: Base-Base interactions energy: -46.287 where: short stacking energy: -41.876 Base-Backbone interact. energy: 0.026 local terms energy: -86.123799 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: 2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -557.302500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.302500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.302500 (E_RNA) where: Base-Base interactions energy: -392.785 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.457 local terms energy: -164.060480 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -553.988943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.988943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.988943 (E_RNA) where: Base-Base interactions energy: -397.181 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.002 local terms energy: -156.805807 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -47.995 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: 140 Temperature: 1.000000 Total energy: -541.968957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.968957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.968957 (E_RNA) where: Base-Base interactions energy: -383.647 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.111 local terms energy: -158.374196 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -530.660842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.660842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.660842 (E_RNA) where: Base-Base interactions energy: -384.211 where: short stacking energy: -151.393 Base-Backbone interact. energy: -0.066 local terms energy: -146.383761 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -46.593 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: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -510.335454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.335454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.335454 (E_RNA) where: Base-Base interactions energy: -367.719 where: short stacking energy: -138.250 Base-Backbone interact. energy: 1.165 local terms energy: -143.781421 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -433.467641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.467641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.467641 (E_RNA) where: Base-Base interactions energy: -305.799 where: short stacking energy: -117.695 Base-Backbone interact. energy: -0.427 local terms energy: -127.242222 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -26.806 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: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -391.009282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.009282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.009282 (E_RNA) where: Base-Base interactions energy: -261.482 where: short stacking energy: -106.888 Base-Backbone interact. energy: -0.094 local terms energy: -129.433578 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -31.509 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: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -353.789490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.789490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.789490 (E_RNA) where: Base-Base interactions energy: -236.525 where: short stacking energy: -99.192 Base-Backbone interact. energy: 0.916 local terms energy: -118.180822 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -19.668 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -136.099104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.099104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.099104 (E_RNA) where: Base-Base interactions energy: -50.621 where: short stacking energy: -44.963 Base-Backbone interact. energy: -0.010 local terms energy: -85.659937 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -7.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -135.682011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.682011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.682011 (E_RNA) where: Base-Base interactions energy: -41.328 where: short stacking energy: -24.969 Base-Backbone interact. energy: -1.906 local terms energy: -92.447821 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: 6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -559.861534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.861534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861534 (E_RNA) where: Base-Base interactions energy: -389.252 where: short stacking energy: -149.695 Base-Backbone interact. energy: 0.004 local terms energy: -171.145837 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -541.927383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.927383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.927383 (E_RNA) where: Base-Base interactions energy: -382.293 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.013 local terms energy: -159.621969 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -550.908857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.908857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.908857 (E_RNA) where: Base-Base interactions energy: -397.269 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.004 local terms energy: -153.635615 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -49.852 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: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -529.233406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.233406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.233406 (E_RNA) where: Base-Base interactions energy: -386.162 where: short stacking energy: -152.007 Base-Backbone interact. energy: -0.373 local terms energy: -142.697898 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -43.915 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -526.905824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.905824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.905824 (E_RNA) where: Base-Base interactions energy: -375.494 where: short stacking energy: -136.863 Base-Backbone interact. energy: -0.024 local terms energy: -151.387600 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -42.688 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: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -415.483564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.483564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.483564 (E_RNA) where: Base-Base interactions energy: -299.728 where: short stacking energy: -118.972 Base-Backbone interact. energy: 0.125 local terms energy: -115.879660 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -380.002516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.002516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.002516 (E_RNA) where: Base-Base interactions energy: -264.294 where: short stacking energy: -104.181 Base-Backbone interact. energy: -0.107 local terms energy: -115.601321 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -27.853 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -375.293507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.293507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.293507 (E_RNA) where: Base-Base interactions energy: -255.765 where: short stacking energy: -99.965 Base-Backbone interact. energy: -0.103 local terms energy: -119.425996 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -28.744 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -136.558054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.558054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.558054 (E_RNA) where: Base-Base interactions energy: -60.170 where: short stacking energy: -34.607 Base-Backbone interact. energy: -0.025 local terms energy: -76.363192 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: 2.380 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: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -117.054725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.054725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.054725 (E_RNA) where: Base-Base interactions energy: -45.235 where: short stacking energy: -30.000 Base-Backbone interact. energy: -0.489 local terms energy: -71.331241 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -5.666 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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -568.413949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.413949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413949 (E_RNA) where: Base-Base interactions energy: -410.976 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.011 local terms energy: -157.725577 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -555.853917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.853917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.853917 (E_RNA) where: Base-Base interactions energy: -393.835 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.007 local terms energy: -162.011505 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -553.087759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.087759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.087759 (E_RNA) where: Base-Base interactions energy: -397.443 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.003 local terms energy: -155.641850 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -48.281 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: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -540.427969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.427969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.427969 (E_RNA) where: Base-Base interactions energy: -379.557 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.001 local terms energy: -160.869665 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -48.819 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: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -524.855860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.855860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.855860 (E_RNA) where: Base-Base interactions energy: -374.514 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.231 local terms energy: -150.110539 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -45.357 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: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -394.282926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.282926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.282926 (E_RNA) where: Base-Base interactions energy: -259.482 where: short stacking energy: -98.031 Base-Backbone interact. energy: -0.427 local terms energy: -134.373390 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -399.780103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.780103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.780103 (E_RNA) where: Base-Base interactions energy: -275.795 where: short stacking energy: -120.545 Base-Backbone interact. energy: -0.533 local terms energy: -123.451622 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -400.126723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.126723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.126723 (E_RNA) where: Base-Base interactions energy: -278.547 where: short stacking energy: -113.181 Base-Backbone interact. energy: -0.271 local terms energy: -121.308540 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -29.060 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: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -131.879182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.879182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.879182 (E_RNA) where: Base-Base interactions energy: -37.581 where: short stacking energy: -33.474 Base-Backbone interact. energy: 2.391 local terms energy: -96.689048 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: 4.353 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: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -127.647872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.647872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.647872 (E_RNA) where: Base-Base interactions energy: -46.956 where: short stacking energy: -43.427 Base-Backbone interact. energy: 0.390 local terms energy: -81.081203 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: 3.732 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: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -547.252847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.252847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.252847 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -149.001 Base-Backbone interact. energy: 0.256 local terms energy: -156.165905 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -560.238276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.238276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238276 (E_RNA) where: Base-Base interactions energy: -398.181 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.002 local terms energy: -162.055492 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -48.241 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -546.039520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.039520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.039520 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.020 local terms energy: -151.367527 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -534.244791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.244791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.244791 (E_RNA) where: Base-Base interactions energy: -382.297 where: short stacking energy: -147.602 Base-Backbone interact. energy: 0.313 local terms energy: -152.260694 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -527.511334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.511334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.511334 (E_RNA) where: Base-Base interactions energy: -374.286 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.044 local terms energy: -153.181462 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -393.798248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.798248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.798248 (E_RNA) where: Base-Base interactions energy: -275.082 where: short stacking energy: -120.754 Base-Backbone interact. energy: -0.539 local terms energy: -118.177478 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -26.001 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -381.281949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.281949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.281949 (E_RNA) where: Base-Base interactions energy: -267.767 where: short stacking energy: -101.480 Base-Backbone interact. energy: -0.649 local terms energy: -112.866152 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -23.961 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -402.592716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.592716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.592716 (E_RNA) where: Base-Base interactions energy: -281.543 where: short stacking energy: -109.406 Base-Backbone interact. energy: -0.504 local terms energy: -120.544989 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -29.481 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: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -134.156200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.156200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.156200 (E_RNA) where: Base-Base interactions energy: -45.503 where: short stacking energy: -45.360 Base-Backbone interact. energy: -0.541 local terms energy: -91.505455 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -126.409769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.409769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.409769 (E_RNA) where: Base-Base interactions energy: -45.516 where: short stacking energy: -41.440 Base-Backbone interact. energy: 0.523 local terms energy: -81.720160 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: 1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -568.870112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.870112 (E_RNA) where: Base-Base interactions energy: -402.514 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.796 local terms energy: -165.560304 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -48.075 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: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -546.159169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.159169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.159169 (E_RNA) where: Base-Base interactions energy: -393.720 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.040 local terms energy: -152.610248 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -550.667979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.667979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.667979 (E_RNA) where: Base-Base interactions energy: -402.121 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.703 local terms energy: -147.844895 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -46.642 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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -542.841852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.841852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.841852 (E_RNA) where: Base-Base interactions energy: -382.484 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.001 local terms energy: -160.356586 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -46.544 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: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -530.547490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.547490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.547490 (E_RNA) where: Base-Base interactions energy: -386.770 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.732 local terms energy: -143.045350 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -415.839561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.839561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.839561 (E_RNA) where: Base-Base interactions energy: -276.707 where: short stacking energy: -120.464 Base-Backbone interact. energy: -0.826 local terms energy: -138.306019 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -40.102 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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -426.151962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.151962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.151962 (E_RNA) where: Base-Base interactions energy: -302.479 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.204 local terms energy: -123.468497 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -359.169062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.169062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.169062 (E_RNA) where: Base-Base interactions energy: -254.767 where: short stacking energy: -86.239 Base-Backbone interact. energy: -0.289 local terms energy: -104.112286 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -23.056 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: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -142.414354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.414354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.414354 (E_RNA) where: Base-Base interactions energy: -61.328 where: short stacking energy: -43.284 Base-Backbone interact. energy: -0.141 local terms energy: -81.563862 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: 0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -141.084989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.084989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.084989 (E_RNA) where: Base-Base interactions energy: -67.270 where: short stacking energy: -32.320 Base-Backbone interact. energy: -0.745 local terms energy: -73.070415 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -13.596 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -568.388234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.388234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388234 (E_RNA) where: Base-Base interactions energy: -408.083 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.001 local terms energy: -160.304800 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -49.999 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: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -554.703511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.703511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.703511 (E_RNA) where: Base-Base interactions energy: -398.526 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.535 local terms energy: -155.642089 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -47.505 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: 145 Temperature: 1.000000 Total energy: -550.884459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.884459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.884459 (E_RNA) where: Base-Base interactions energy: -390.875 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.099 local terms energy: -160.269979 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -545.473333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.473333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.473333 (E_RNA) where: Base-Base interactions energy: -390.825 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.005 local terms energy: -154.642899 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -47.650 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: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -529.120022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.120022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.120022 (E_RNA) where: Base-Base interactions energy: -381.232 where: short stacking energy: -147.678 Base-Backbone interact. energy: -0.044 local terms energy: -147.844145 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -40.365 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: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -431.528725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.528725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.528725 (E_RNA) where: Base-Base interactions energy: -308.944 where: short stacking energy: -117.860 Base-Backbone interact. energy: -0.269 local terms energy: -122.315632 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -33.515 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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -397.134168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.134168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.134168 (E_RNA) where: Base-Base interactions energy: -265.392 where: short stacking energy: -113.258 Base-Backbone interact. energy: -0.550 local terms energy: -131.192094 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -346.373682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.373682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.373682 (E_RNA) where: Base-Base interactions energy: -238.216 where: short stacking energy: -99.530 Base-Backbone interact. energy: -0.339 local terms energy: -107.819167 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -18.195 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: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -130.903028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.903028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.903028 (E_RNA) where: Base-Base interactions energy: -53.448 where: short stacking energy: -36.013 Base-Backbone interact. energy: 1.421 local terms energy: -79.170166 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: 2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -118.097962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.097962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.097962 (E_RNA) where: Base-Base interactions energy: -37.274 where: short stacking energy: -35.279 Base-Backbone interact. energy: 2.552 local terms energy: -83.736126 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -561.845723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.845723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.845723 (E_RNA) where: Base-Base interactions energy: -395.798 where: short stacking energy: -153.958 Base-Backbone interact. energy: -0.099 local terms energy: -165.948349 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -569.741237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.741237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.741237 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.156 local terms energy: -159.437501 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -47.928 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: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -549.202233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.202233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.202233 (E_RNA) where: Base-Base interactions energy: -392.172 where: short stacking energy: -151.037 Base-Backbone interact. energy: -0.340 local terms energy: -156.689832 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -49.646 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -532.496924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.496924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.496924 (E_RNA) where: Base-Base interactions energy: -389.474 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.207 local terms energy: -142.816570 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -44.550 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: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -531.922605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.922605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.922605 (E_RNA) where: Base-Base interactions energy: -371.203 where: short stacking energy: -142.325 Base-Backbone interact. energy: -0.077 local terms energy: -160.642824 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -416.058277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.058277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.058277 (E_RNA) where: Base-Base interactions energy: -297.700 where: short stacking energy: -119.491 Base-Backbone interact. energy: -0.147 local terms energy: -118.211433 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -32.881 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: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -397.023692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.023692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.023692 (E_RNA) where: Base-Base interactions energy: -267.065 where: short stacking energy: -110.268 Base-Backbone interact. energy: -0.301 local terms energy: -129.658073 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -29.412 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -337.384123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.384123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.384123 (E_RNA) where: Base-Base interactions energy: -228.751 where: short stacking energy: -86.496 Base-Backbone interact. energy: -0.461 local terms energy: -108.171849 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -18.323 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: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -160.607985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.607985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.607985 (E_RNA) where: Base-Base interactions energy: -81.746 where: short stacking energy: -38.030 Base-Backbone interact. energy: -0.239 local terms energy: -78.622959 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -14.948 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -141.402644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.402644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.402644 (E_RNA) where: Base-Base interactions energy: -47.106 where: short stacking energy: -42.301 Base-Backbone interact. energy: 3.413 local terms energy: -97.709802 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -0.201 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: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -578.439846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.439846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.439846 (E_RNA) where: Base-Base interactions energy: -416.853 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.043 local terms energy: -161.543958 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -51.457 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: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -557.622398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.622398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.622398 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.292 local terms energy: -150.362762 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -547.376481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.376481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.376481 (E_RNA) where: Base-Base interactions energy: -389.055 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.137 local terms energy: -158.650999 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -542.264543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.264543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.264543 (E_RNA) where: Base-Base interactions energy: -393.762 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.001 local terms energy: -148.501602 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -44.471 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: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -539.432814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.432814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.432814 (E_RNA) where: Base-Base interactions energy: -392.278 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.003 local terms energy: -147.151815 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -47.118 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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -422.902645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.902645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.902645 (E_RNA) where: Base-Base interactions energy: -297.298 where: short stacking energy: -113.661 Base-Backbone interact. energy: -0.451 local terms energy: -126.028567 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -388.555021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.555021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.555021 (E_RNA) where: Base-Base interactions energy: -261.667 where: short stacking energy: -113.295 Base-Backbone interact. energy: 0.044 local terms energy: -126.931674 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -29.130 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: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -348.153340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.153340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.153340 (E_RNA) where: Base-Base interactions energy: -232.390 where: short stacking energy: -96.827 Base-Backbone interact. energy: 0.503 local terms energy: -116.266887 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -19.711 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: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -170.627642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.627642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.627642 (E_RNA) where: Base-Base interactions energy: -82.579 where: short stacking energy: -56.480 Base-Backbone interact. energy: -0.343 local terms energy: -87.705072 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -4.714 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: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -140.504382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.504382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.504382 (E_RNA) where: Base-Base interactions energy: -47.261 where: short stacking energy: -36.987 Base-Backbone interact. energy: -0.881 local terms energy: -92.362223 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: 0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -574.728514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.728514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.728514 (E_RNA) where: Base-Base interactions energy: -411.892 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.530 local terms energy: -162.306381 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -51.511 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: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -551.932252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.932252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.932252 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -153.638 Base-Backbone interact. energy: -0.384 local terms energy: -152.055207 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.283 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: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -533.580945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.580945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.580945 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.181 local terms energy: -154.715065 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -551.205894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.205894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.205894 (E_RNA) where: Base-Base interactions energy: -394.891 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.011 local terms energy: -156.304163 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.866 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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -536.713972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.713972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.713972 (E_RNA) where: Base-Base interactions energy: -396.186 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.012 local terms energy: -140.516049 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -437.874199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.874199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.874199 (E_RNA) where: Base-Base interactions energy: -309.355 where: short stacking energy: -121.034 Base-Backbone interact. energy: 1.255 local terms energy: -129.774498 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -35.363 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -392.517747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.517747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.517747 (E_RNA) where: Base-Base interactions energy: -267.568 where: short stacking energy: -114.675 Base-Backbone interact. energy: 2.078 local terms energy: -127.027966 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -31.827 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: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -334.097088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.097088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.097088 (E_RNA) where: Base-Base interactions energy: -235.740 where: short stacking energy: -93.158 Base-Backbone interact. energy: 0.613 local terms energy: -98.970100 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -22.020 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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -142.518926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.518926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.518926 (E_RNA) where: Base-Base interactions energy: -43.268 where: short stacking energy: -38.310 Base-Backbone interact. energy: -0.433 local terms energy: -98.818360 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -6.093 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: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -130.764700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.764700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.764700 (E_RNA) where: Base-Base interactions energy: -49.935 where: short stacking energy: -22.802 Base-Backbone interact. energy: -1.276 local terms energy: -79.553225 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: 3.129 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: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -571.293295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.293295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.293295 (E_RNA) where: Base-Base interactions energy: -403.563 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.216 local terms energy: -167.514011 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.085 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: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -544.048863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.048863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.048863 (E_RNA) where: Base-Base interactions energy: -392.132 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.022 local terms energy: -151.895342 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -47.842 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: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -540.287779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.287779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.287779 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.007 local terms energy: -145.143233 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -521.673935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.673935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.673935 (E_RNA) where: Base-Base interactions energy: -377.217 where: short stacking energy: -145.271 Base-Backbone interact. energy: -0.109 local terms energy: -145.491477 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -518.031128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.031128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.031128 (E_RNA) where: Base-Base interactions energy: -377.682 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.003 local terms energy: -140.345227 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -455.232013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.232013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.232013 (E_RNA) where: Base-Base interactions energy: -310.514 where: short stacking energy: -118.203 Base-Backbone interact. energy: -0.052 local terms energy: -144.666682 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -40.738 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: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -402.132498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.132498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.132498 (E_RNA) where: Base-Base interactions energy: -285.969 where: short stacking energy: -99.989 Base-Backbone interact. energy: 0.113 local terms energy: -116.275929 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -20.569 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -351.942765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.942765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.942765 (E_RNA) where: Base-Base interactions energy: -241.878 where: short stacking energy: -100.137 Base-Backbone interact. energy: -0.376 local terms energy: -109.688734 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -14.483 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: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -136.146729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.146729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.146729 (E_RNA) where: Base-Base interactions energy: -51.032 where: short stacking energy: -40.034 Base-Backbone interact. energy: -1.097 local terms energy: -84.017732 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -19.924 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: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -135.103275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.103275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.103275 (E_RNA) where: Base-Base interactions energy: -61.922 where: short stacking energy: -44.023 Base-Backbone interact. energy: -0.211 local terms energy: -73.454827 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: 4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -558.148317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.148317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.148317 (E_RNA) where: Base-Base interactions energy: -397.593 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.128 local terms energy: -160.426654 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -547.041487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.041487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.041487 (E_RNA) where: Base-Base interactions energy: -395.872 where: short stacking energy: -154.419 Base-Backbone interact. energy: -1.160 local terms energy: -150.008855 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -45.499 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: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -547.294798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.294798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.294798 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.005 local terms energy: -148.292888 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -44.396 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: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -535.168006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.168006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.168006 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -150.301 Base-Backbone interact. energy: -0.728 local terms energy: -145.799934 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -47.049 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: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -510.848805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.848805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.848805 (E_RNA) where: Base-Base interactions energy: -362.928 where: short stacking energy: -143.301 Base-Backbone interact. energy: -0.028 local terms energy: -148.324250 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -450.742015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.742015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.742015 (E_RNA) where: Base-Base interactions energy: -309.085 where: short stacking energy: -127.852 Base-Backbone interact. energy: 1.537 local terms energy: -143.194085 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -408.481510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.481510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.481510 (E_RNA) where: Base-Base interactions energy: -298.916 where: short stacking energy: -116.838 Base-Backbone interact. energy: 0.974 local terms energy: -111.163568 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -409.911056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.911056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.911056 (E_RNA) where: Base-Base interactions energy: -276.660 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.386 local terms energy: -132.865113 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -32.272 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: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -131.796544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.796544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.796544 (E_RNA) where: Base-Base interactions energy: -34.896 where: short stacking energy: -33.372 Base-Backbone interact. energy: -0.338 local terms energy: -98.282557 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -0.626 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -151.962112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.962112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.962112 (E_RNA) where: Base-Base interactions energy: -64.696 where: short stacking energy: -55.447 Base-Backbone interact. energy: 1.077 local terms energy: -88.342508 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -557.403482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.403482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.403482 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.046 local terms energy: -161.715392 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -563.218253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.218253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.218253 (E_RNA) where: Base-Base interactions energy: -401.717 where: short stacking energy: -149.869 Base-Backbone interact. energy: -0.035 local terms energy: -161.466422 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.359 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: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -549.689617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.689617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.689617 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.015 local terms energy: -157.702456 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -537.672679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.672679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.672679 (E_RNA) where: Base-Base interactions energy: -391.450 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.701 local terms energy: -146.123908 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -541.596987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.596987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.596987 (E_RNA) where: Base-Base interactions energy: -381.644 where: short stacking energy: -139.982 Base-Backbone interact. energy: -0.048 local terms energy: -160.403598 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -462.644717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.644717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.644717 (E_RNA) where: Base-Base interactions energy: -344.465 where: short stacking energy: -129.640 Base-Backbone interact. energy: 1.227 local terms energy: -119.406713 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -37.680 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: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -423.430823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.430823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.430823 (E_RNA) where: Base-Base interactions energy: -295.967 where: short stacking energy: -118.556 Base-Backbone interact. energy: -0.468 local terms energy: -126.996256 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -34.690 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: 151 Temperature: 1.250000 Total energy: -390.308043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.308043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.308043 (E_RNA) where: Base-Base interactions energy: -277.776 where: short stacking energy: -103.932 Base-Backbone interact. energy: -0.149 local terms energy: -112.383387 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -26.049 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: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -154.735969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.735969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.735969 (E_RNA) where: Base-Base interactions energy: -65.035 where: short stacking energy: -59.710 Base-Backbone interact. energy: -0.306 local terms energy: -89.395080 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -7.445 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: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -132.509210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.509210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.509210 (E_RNA) where: Base-Base interactions energy: -44.255 where: short stacking energy: -39.468 Base-Backbone interact. energy: 3.664 local terms energy: -91.918485 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -560.521316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.521316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521316 (E_RNA) where: Base-Base interactions energy: -400.853 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.004 local terms energy: -159.664072 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -49.018 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: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -557.890968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.890968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.890968 (E_RNA) where: Base-Base interactions energy: -403.305 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.054 local terms energy: -154.532384 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -541.100307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.100307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.100307 (E_RNA) where: Base-Base interactions energy: -389.311 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.021 local terms energy: -151.768368 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -47.229 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: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -538.753924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.753924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.753924 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -153.643 Base-Backbone interact. energy: 0.584 local terms energy: -150.698074 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -49.352 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: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -539.563008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.563008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.563008 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -151.580 Base-Backbone interact. energy: -0.686 local terms energy: -140.694397 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -43.521 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: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -465.939982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.939982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.939982 (E_RNA) where: Base-Base interactions energy: -328.853 where: short stacking energy: -132.317 Base-Backbone interact. energy: -0.591 local terms energy: -136.711071 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -431.300575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.300575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.300575 (E_RNA) where: Base-Base interactions energy: -298.698 where: short stacking energy: -125.083 Base-Backbone interact. energy: -0.037 local terms energy: -132.565910 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -33.254 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: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -424.334471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.334471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.334471 (E_RNA) where: Base-Base interactions energy: -298.126 where: short stacking energy: -111.575 Base-Backbone interact. energy: -0.123 local terms energy: -126.085205 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -131.893141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.893141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.893141 (E_RNA) where: Base-Base interactions energy: -53.323 where: short stacking energy: -36.982 Base-Backbone interact. energy: 2.287 local terms energy: -80.856876 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: 2.117 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -125.200942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.200942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.200942 (E_RNA) where: Base-Base interactions energy: -53.818 where: short stacking energy: -40.331 Base-Backbone interact. energy: -2.529 local terms energy: -68.853070 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: 3.247 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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -566.233909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.233909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.233909 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.088 local terms energy: -167.812997 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.674 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -549.437324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.437324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.437324 (E_RNA) where: Base-Base interactions energy: -392.339 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.392 local terms energy: -156.705825 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -44.694 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -546.962642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.962642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.962642 (E_RNA) where: Base-Base interactions energy: -386.877 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.462 local terms energy: -159.623354 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -45.562 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: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -539.636759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.636759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.636759 (E_RNA) where: Base-Base interactions energy: -389.932 where: short stacking energy: -154.206 Base-Backbone interact. energy: -0.122 local terms energy: -149.582238 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -46.120 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: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -536.264609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.264609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.264609 (E_RNA) where: Base-Base interactions energy: -393.742 where: short stacking energy: -151.507 Base-Backbone interact. energy: -0.167 local terms energy: -144.880129 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -474.447848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.447848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.447848 (E_RNA) where: Base-Base interactions energy: -345.578 where: short stacking energy: -132.164 Base-Backbone interact. energy: 1.653 local terms energy: -131.998410 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -39.074 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: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -430.109827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.109827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.109827 (E_RNA) where: Base-Base interactions energy: -300.956 where: short stacking energy: -118.141 Base-Backbone interact. energy: -0.336 local terms energy: -128.818334 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -29.671 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: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -425.920679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.920679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.920679 (E_RNA) where: Base-Base interactions energy: -291.500 where: short stacking energy: -110.495 Base-Backbone interact. energy: -0.168 local terms energy: -134.252673 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -31.048 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -156.065741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.065741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.065741 (E_RNA) where: Base-Base interactions energy: -58.265 where: short stacking energy: -47.607 Base-Backbone interact. energy: -0.233 local terms energy: -97.845913 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -132.370666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.370666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.370666 (E_RNA) where: Base-Base interactions energy: -47.692 where: short stacking energy: -34.913 Base-Backbone interact. energy: 0.094 local terms energy: -84.772093 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -564.660692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.660692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.660692 (E_RNA) where: Base-Base interactions energy: -400.024 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.061 local terms energy: -164.575599 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -51.015 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: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -554.827812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.827812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.827812 (E_RNA) where: Base-Base interactions energy: -389.514 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.074 local terms energy: -165.240038 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -542.947267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.947267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.947267 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.001 local terms energy: -150.937772 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -44.645 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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -532.409797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.409797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.409797 (E_RNA) where: Base-Base interactions energy: -379.928 where: short stacking energy: -152.625 Base-Backbone interact. energy: -0.294 local terms energy: -152.187882 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -43.844 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: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -541.239742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.239742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.239742 (E_RNA) where: Base-Base interactions energy: -393.174 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.003 local terms energy: -148.787182 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -491.050063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.050063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.050063 (E_RNA) where: Base-Base interactions energy: -358.817 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.045 local terms energy: -132.713066 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -465.380842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.380842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.380842 (E_RNA) where: Base-Base interactions energy: -328.276 where: short stacking energy: -130.771 Base-Backbone interact. energy: -0.348 local terms energy: -136.756714 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -442.656525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.656525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.656525 (E_RNA) where: Base-Base interactions energy: -305.939 where: short stacking energy: -124.249 Base-Backbone interact. energy: -0.164 local terms energy: -136.553608 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -38.055 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -148.629170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.629170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.629170 (E_RNA) where: Base-Base interactions energy: -64.771 where: short stacking energy: -56.583 Base-Backbone interact. energy: 0.032 local terms energy: -83.889849 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -144.977708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.977708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.977708 (E_RNA) where: Base-Base interactions energy: -46.894 where: short stacking energy: -39.645 Base-Backbone interact. energy: -0.189 local terms energy: -97.895063 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -6.036 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -553.585236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.585236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.585236 (E_RNA) where: Base-Base interactions energy: -394.416 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.003 local terms energy: -159.165726 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -559.550198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.550198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.550198 (E_RNA) where: Base-Base interactions energy: -398.150 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.608 local terms energy: -160.792230 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -46.416 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -553.238399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.238399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.238399 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.002 local terms energy: -158.418331 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -47.384 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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -554.597521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.597521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.597521 (E_RNA) where: Base-Base interactions energy: -396.283 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.160 local terms energy: -158.155119 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -48.063 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: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -533.358860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.358860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.358860 (E_RNA) where: Base-Base interactions energy: -382.174 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.102 local terms energy: -151.083166 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -49.383 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: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -483.825240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.825240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.825240 (E_RNA) where: Base-Base interactions energy: -352.320 where: short stacking energy: -137.094 Base-Backbone interact. energy: -0.181 local terms energy: -131.324078 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -500.386849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.386849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.386849 (E_RNA) where: Base-Base interactions energy: -378.168 where: short stacking energy: -143.094 Base-Backbone interact. energy: 2.531 local terms energy: -124.749708 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -44.447 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: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -461.442244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.442244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.442244 (E_RNA) where: Base-Base interactions energy: -331.944 where: short stacking energy: -132.029 Base-Backbone interact. energy: -0.105 local terms energy: -129.393709 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -38.117 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: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -141.875497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.875497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.875497 (E_RNA) where: Base-Base interactions energy: -47.522 where: short stacking energy: -46.366 Base-Backbone interact. energy: 1.271 local terms energy: -95.624738 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -5.257 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -139.231001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.231001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.231001 (E_RNA) where: Base-Base interactions energy: -46.048 where: short stacking energy: -33.395 Base-Backbone interact. energy: -0.167 local terms energy: -93.818057 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -570.766212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.766212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.766212 (E_RNA) where: Base-Base interactions energy: -409.138 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.001 local terms energy: -161.626550 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -556.897451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.897451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.897451 (E_RNA) where: Base-Base interactions energy: -394.219 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.041 local terms energy: -162.636886 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -548.586727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.586727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.586727 (E_RNA) where: Base-Base interactions energy: -392.046 where: short stacking energy: -153.718 Base-Backbone interact. energy: -0.003 local terms energy: -156.676875 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -537.544209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.544209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.544209 (E_RNA) where: Base-Base interactions energy: -388.750 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.002 local terms energy: -148.791789 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -43.682 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: 156 Temperature: 1.100000 Total energy: -536.321746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.321746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.321746 (E_RNA) where: Base-Base interactions energy: -385.145 where: short stacking energy: -150.262 Base-Backbone interact. energy: 2.636 local terms energy: -153.812047 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -499.323541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.323541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.323541 (E_RNA) where: Base-Base interactions energy: -359.102 where: short stacking energy: -142.523 Base-Backbone interact. energy: -0.042 local terms energy: -140.179092 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -43.339 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: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -517.842932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.842932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.842932 (E_RNA) where: Base-Base interactions energy: -379.395 where: short stacking energy: -147.599 Base-Backbone interact. energy: 1.349 local terms energy: -140.281532 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -500.484008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.484008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.484008 (E_RNA) where: Base-Base interactions energy: -370.843 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.297 local terms energy: -129.344472 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -136.184583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.184583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.184583 (E_RNA) where: Base-Base interactions energy: -48.921 where: short stacking energy: -30.652 Base-Backbone interact. energy: -0.852 local terms energy: -86.411437 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: 0.694 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: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -126.346680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.346680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.346680 (E_RNA) where: Base-Base interactions energy: -52.185 where: short stacking energy: -43.831 Base-Backbone interact. energy: -0.899 local terms energy: -73.262845 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: 3.973 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: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -563.762701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.762701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.762701 (E_RNA) where: Base-Base interactions energy: -410.622 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.001 local terms energy: -153.139821 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.696 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: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -554.895875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.895875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.895875 (E_RNA) where: Base-Base interactions energy: -388.104 where: short stacking energy: -147.780 Base-Backbone interact. energy: -0.001 local terms energy: -166.790840 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -48.048 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: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -549.320568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.320568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.320568 (E_RNA) where: Base-Base interactions energy: -387.548 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.003 local terms energy: -161.768747 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -46.488 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: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -543.763632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.763632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.763632 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.003 local terms energy: -144.894449 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -46.750 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: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -514.287916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.287916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.287916 (E_RNA) where: Base-Base interactions energy: -372.499 where: short stacking energy: -147.277 Base-Backbone interact. energy: -0.153 local terms energy: -141.635244 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -45.884 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: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -525.562943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.562943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.562943 (E_RNA) where: Base-Base interactions energy: -376.417 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.006 local terms energy: -149.139795 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -472.192675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.192675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.192675 (E_RNA) where: Base-Base interactions energy: -337.858 where: short stacking energy: -125.928 Base-Backbone interact. energy: -0.032 local terms energy: -134.302778 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -41.920 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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -508.014757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.014757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.014757 (E_RNA) where: Base-Base interactions energy: -365.283 where: short stacking energy: -139.784 Base-Backbone interact. energy: -0.011 local terms energy: -142.720890 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -43.215 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: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -137.796497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.796497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.796497 (E_RNA) where: Base-Base interactions energy: -54.022 where: short stacking energy: -36.423 Base-Backbone interact. energy: -1.243 local terms energy: -82.530863 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -4.348 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: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -135.769192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.769192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.769192 (E_RNA) where: Base-Base interactions energy: -60.654 where: short stacking energy: -47.390 Base-Backbone interact. energy: 0.272 local terms energy: -75.387258 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: 1.595 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: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -568.087531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.087531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.087531 (E_RNA) where: Base-Base interactions energy: -406.997 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.003 local terms energy: -161.086702 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -550.872990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.872990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.872990 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.003 local terms energy: -158.065543 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -47.813 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: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -554.594507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.594507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.594507 (E_RNA) where: Base-Base interactions energy: -392.667 where: short stacking energy: -148.969 Base-Backbone interact. energy: -0.002 local terms energy: -161.925761 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -549.551819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.551819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.551819 (E_RNA) where: Base-Base interactions energy: -399.726 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.000 local terms energy: -149.825136 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -52.139 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: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -519.725836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.725836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.725836 (E_RNA) where: Base-Base interactions energy: -377.548 where: short stacking energy: -145.957 Base-Backbone interact. energy: 0.543 local terms energy: -142.721287 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -42.539 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: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -511.560330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.560330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.560330 (E_RNA) where: Base-Base interactions energy: -375.972 where: short stacking energy: -140.112 Base-Backbone interact. energy: -0.147 local terms energy: -135.440840 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -515.373861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.373861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.373861 (E_RNA) where: Base-Base interactions energy: -367.319 where: short stacking energy: -136.853 Base-Backbone interact. energy: -0.004 local terms energy: -148.051280 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -43.500 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -497.828908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.828908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.828908 (E_RNA) where: Base-Base interactions energy: -366.043 where: short stacking energy: -138.751 Base-Backbone interact. energy: 0.554 local terms energy: -132.339913 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -39.598 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: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -146.456800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.456800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.456800 (E_RNA) where: Base-Base interactions energy: -68.907 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.383 local terms energy: -77.166813 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: 2.336 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: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -140.658544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.658544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.658544 (E_RNA) where: Base-Base interactions energy: -53.826 where: short stacking energy: -34.579 Base-Backbone interact. energy: 0.234 local terms energy: -87.067266 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -13.668 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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -564.802906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.802906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.802906 (E_RNA) where: Base-Base interactions energy: -403.953 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.722 local terms energy: -160.127196 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -49.898 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: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -542.547181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.547181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.547181 (E_RNA) where: Base-Base interactions energy: -392.218 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.004 local terms energy: -150.325133 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -43.506 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: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -539.851845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.851845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.851845 (E_RNA) where: Base-Base interactions energy: -385.139 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.118 local terms energy: -154.594345 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -543.703985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.703985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.703985 (E_RNA) where: Base-Base interactions energy: -389.796 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.002 local terms energy: -154.137433 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -536.033296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.033296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033296 (E_RNA) where: Base-Base interactions energy: -391.864 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.130 local terms energy: -144.039001 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -515.127253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.127253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.127253 (E_RNA) where: Base-Base interactions energy: -372.178 where: short stacking energy: -143.184 Base-Backbone interact. energy: -1.087 local terms energy: -141.863117 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -40.884 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: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -516.523373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.523373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.523373 (E_RNA) where: Base-Base interactions energy: -367.095 where: short stacking energy: -145.230 Base-Backbone interact. energy: -0.088 local terms energy: -149.536826 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -498.048802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.048802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.048802 (E_RNA) where: Base-Base interactions energy: -361.291 where: short stacking energy: -140.830 Base-Backbone interact. energy: -0.046 local terms energy: -136.711968 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -43.378 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -138.233346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.233346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.233346 (E_RNA) where: Base-Base interactions energy: -51.063 where: short stacking energy: -44.139 Base-Backbone interact. energy: 0.570 local terms energy: -87.740531 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -4.111 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: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -128.002568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.002568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.002568 (E_RNA) where: Base-Base interactions energy: -43.572 where: short stacking energy: -26.011 Base-Backbone interact. energy: 0.511 local terms energy: -84.941707 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: 0.907 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -549.038623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.038623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.038623 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.261 local terms energy: -155.658192 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -565.929943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.929943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.929943 (E_RNA) where: Base-Base interactions energy: -404.708 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.002 local terms energy: -161.219729 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.780 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: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -540.473606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.473606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.473606 (E_RNA) where: Base-Base interactions energy: -388.851 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.252 local terms energy: -151.370488 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -542.333536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.333536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.333536 (E_RNA) where: Base-Base interactions energy: -382.667 where: short stacking energy: -146.200 Base-Backbone interact. energy: -0.001 local terms energy: -159.666019 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -48.657 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: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -533.684776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.684776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.684776 (E_RNA) where: Base-Base interactions energy: -384.934 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.013 local terms energy: -148.737893 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -529.492558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.492558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.492558 (E_RNA) where: Base-Base interactions energy: -388.446 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.023 local terms energy: -141.022987 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -42.612 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: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -532.611801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.611801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.611801 (E_RNA) where: Base-Base interactions energy: -385.285 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.687 local terms energy: -146.639714 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -47.628 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: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -499.916253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.916253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.916253 (E_RNA) where: Base-Base interactions energy: -370.809 where: short stacking energy: -143.902 Base-Backbone interact. energy: 1.353 local terms energy: -130.459721 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -39.988 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: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -150.496464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.496464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.496464 (E_RNA) where: Base-Base interactions energy: -60.232 where: short stacking energy: -43.156 Base-Backbone interact. energy: -0.281 local terms energy: -89.983687 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -3.820 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: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -111.540351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.540351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.540351 (E_RNA) where: Base-Base interactions energy: -23.903 where: short stacking energy: -23.001 Base-Backbone interact. energy: -0.402 local terms energy: -87.386627 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: 2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -565.841869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.841869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.841869 (E_RNA) where: Base-Base interactions energy: -399.882 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.020 local terms energy: -166.830821 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -559.482270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.482270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.482270 (E_RNA) where: Base-Base interactions energy: -394.837 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.010 local terms energy: -164.635514 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -48.203 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: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -537.148165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.148165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.148165 (E_RNA) where: Base-Base interactions energy: -385.037 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.006 local terms energy: -152.104822 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -46.451 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: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -544.654446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.654446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.654446 (E_RNA) where: Base-Base interactions energy: -392.217 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.008 local terms energy: -152.429171 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -49.931 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: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -537.621962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.621962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.621962 (E_RNA) where: Base-Base interactions energy: -385.625 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.095 local terms energy: -152.612021 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -520.469093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.469093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.469093 (E_RNA) where: Base-Base interactions energy: -384.310 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.003 local terms energy: -137.156336 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -507.872163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.872163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.872163 (E_RNA) where: Base-Base interactions energy: -365.961 where: short stacking energy: -140.999 Base-Backbone interact. energy: -0.095 local terms energy: -141.815858 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -44.539 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: 161 Temperature: 1.250000 Total energy: -499.335350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.335350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.335350 (E_RNA) where: Base-Base interactions energy: -363.104 where: short stacking energy: -137.278 Base-Backbone interact. energy: -0.026 local terms energy: -136.204441 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -41.723 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -137.474263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.474263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.474263 (E_RNA) where: Base-Base interactions energy: -38.616 where: short stacking energy: -38.098 Base-Backbone interact. energy: 0.045 local terms energy: -98.903282 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -2.135 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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -122.160112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.160112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.160112 (E_RNA) where: Base-Base interactions energy: -37.864 where: short stacking energy: -27.743 Base-Backbone interact. energy: -0.365 local terms energy: -83.931594 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -2.089 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: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -574.637738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.637738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.637738 (E_RNA) where: Base-Base interactions energy: -413.143 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.032 local terms energy: -161.462436 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -556.353175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.353175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.353175 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.016 local terms energy: -151.182107 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -545.866737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.866737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.866737 (E_RNA) where: Base-Base interactions energy: -388.528 where: short stacking energy: -147.100 Base-Backbone interact. energy: -0.030 local terms energy: -157.308562 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -46.684 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: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -543.375248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.375248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.375248 (E_RNA) where: Base-Base interactions energy: -400.246 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.162 local terms energy: -142.967779 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -542.230362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.230362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.230362 (E_RNA) where: Base-Base interactions energy: -389.330 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.002 local terms energy: -152.898352 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -47.629 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: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -520.542710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.542710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.542710 (E_RNA) where: Base-Base interactions energy: -387.349 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.004 local terms energy: -133.188986 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -51.308 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: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -500.100926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.100926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.100926 (E_RNA) where: Base-Base interactions energy: -361.846 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.012 local terms energy: -138.242501 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -506.445691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.445691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.445691 (E_RNA) where: Base-Base interactions energy: -364.347 where: short stacking energy: -140.648 Base-Backbone interact. energy: -0.009 local terms energy: -142.089865 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -41.856 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: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -132.668475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.668475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.668475 (E_RNA) where: Base-Base interactions energy: -49.626 where: short stacking energy: -26.033 Base-Backbone interact. energy: 4.297 local terms energy: -87.339467 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: 3.279 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: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -125.220917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.220917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.220917 (E_RNA) where: Base-Base interactions energy: -52.564 where: short stacking energy: -43.184 Base-Backbone interact. energy: -0.126 local terms energy: -72.530218 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -2.727 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: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -562.456701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.456701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.456701 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.016 local terms energy: -149.866912 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -556.383322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.383322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383322 (E_RNA) where: Base-Base interactions energy: -396.727 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.002 local terms energy: -159.654593 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -48.005 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: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -541.197595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.197595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.197595 (E_RNA) where: Base-Base interactions energy: -382.903 where: short stacking energy: -144.961 Base-Backbone interact. energy: 0.052 local terms energy: -158.346277 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -547.002716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.002716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.002716 (E_RNA) where: Base-Base interactions energy: -392.536 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.147 local terms energy: -154.319944 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -47.401 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: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -542.115040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.115040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.115040 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.312 local terms energy: -147.144116 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -49.238 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: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -526.030588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.030588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.030588 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.078 local terms energy: -146.705836 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -514.499481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.499481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.499481 (E_RNA) where: Base-Base interactions energy: -371.439 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.380 local terms energy: -142.680732 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -497.639490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.639490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.639490 (E_RNA) where: Base-Base interactions energy: -363.699 where: short stacking energy: -137.255 Base-Backbone interact. energy: -0.041 local terms energy: -133.900106 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -46.105 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: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -129.923267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.923267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.923267 (E_RNA) where: Base-Base interactions energy: -50.477 where: short stacking energy: -35.571 Base-Backbone interact. energy: -0.281 local terms energy: -79.165367 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -136.809032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.809032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.809032 (E_RNA) where: Base-Base interactions energy: -51.618 where: short stacking energy: -32.371 Base-Backbone interact. energy: -1.385 local terms energy: -83.805601 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: 3.627 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: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -559.827385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.827385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.827385 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.001 local terms energy: -156.996136 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -552.267975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.267975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.267975 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.630 local terms energy: -153.557355 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -48.758 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: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -558.508727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.508727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.508727 (E_RNA) where: Base-Base interactions energy: -400.011 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.049 local terms energy: -158.448659 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -51.024 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: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -533.205385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.205385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.205385 (E_RNA) where: Base-Base interactions energy: -388.536 where: short stacking energy: -147.855 Base-Backbone interact. energy: -0.006 local terms energy: -144.663903 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -45.157 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: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -536.027927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.027927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.027927 (E_RNA) where: Base-Base interactions energy: -386.393 where: short stacking energy: -144.918 Base-Backbone interact. energy: -0.021 local terms energy: -149.613059 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -47.500 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: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -522.121147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.121147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.121147 (E_RNA) where: Base-Base interactions energy: -373.390 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.043 local terms energy: -153.321025 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -518.157413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.157413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.157413 (E_RNA) where: Base-Base interactions energy: -372.107 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.002 local terms energy: -146.047740 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -44.744 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: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -504.876926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.876926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.876926 (E_RNA) where: Base-Base interactions energy: -375.232 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.011 local terms energy: -129.633843 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -41.200 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -155.197450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.197450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.197450 (E_RNA) where: Base-Base interactions energy: -68.353 where: short stacking energy: -46.580 Base-Backbone interact. energy: -0.477 local terms energy: -86.367463 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -18.806 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: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -125.886736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.886736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.886736 (E_RNA) where: Base-Base interactions energy: -49.554 where: short stacking energy: -27.758 Base-Backbone interact. energy: 1.214 local terms energy: -77.546288 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: 0.666 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: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -564.709704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.709704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.709704 (E_RNA) where: Base-Base interactions energy: -404.429 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.620 local terms energy: -159.660810 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -45.408 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: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -558.667504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.667504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.667504 (E_RNA) where: Base-Base interactions energy: -401.828 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.003 local terms energy: -156.836481 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -49.720 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: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -552.362472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.362472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.362472 (E_RNA) where: Base-Base interactions energy: -393.268 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.049 local terms energy: -159.082776 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -541.245299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.245299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.245299 (E_RNA) where: Base-Base interactions energy: -391.210 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.003 local terms energy: -150.032451 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.345 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -534.298269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.298269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.298269 (E_RNA) where: Base-Base interactions energy: -380.828 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.001 local terms energy: -153.469590 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -520.633181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.633181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.633181 (E_RNA) where: Base-Base interactions energy: -377.841 where: short stacking energy: -145.795 Base-Backbone interact. energy: -0.007 local terms energy: -144.965369 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -505.083923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.083923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.083923 (E_RNA) where: Base-Base interactions energy: -366.066 where: short stacking energy: -142.448 Base-Backbone interact. energy: -0.014 local terms energy: -139.004320 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -43.814 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: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -498.350442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.350442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.350442 (E_RNA) where: Base-Base interactions energy: -364.355 where: short stacking energy: -136.940 Base-Backbone interact. energy: -0.316 local terms energy: -133.949906 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -135.366688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.366688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.366688 (E_RNA) where: Base-Base interactions energy: -59.584 where: short stacking energy: -35.104 Base-Backbone interact. energy: 3.114 local terms energy: -78.896806 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: 3.918 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: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -134.093899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.093899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.093899 (E_RNA) where: Base-Base interactions energy: -59.170 where: short stacking energy: -35.039 Base-Backbone interact. energy: -0.156 local terms energy: -74.768191 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: 0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -563.645537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.645537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.645537 (E_RNA) where: Base-Base interactions energy: -398.602 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.028 local terms energy: -165.016205 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -550.381069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.381069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.381069 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -148.618 Base-Backbone interact. energy: -0.001 local terms energy: -161.240442 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -45.954 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: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -544.366317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.366317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.366317 (E_RNA) where: Base-Base interactions energy: -394.450 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.006 local terms energy: -149.909831 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -45.512 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: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -543.234066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.234066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.234066 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.151 local terms energy: -146.828436 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -535.831510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.831510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.831510 (E_RNA) where: Base-Base interactions energy: -379.784 where: short stacking energy: -142.192 Base-Backbone interact. energy: -0.008 local terms energy: -156.039492 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -516.829091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.829091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.829091 (E_RNA) where: Base-Base interactions energy: -366.104 where: short stacking energy: -149.526 Base-Backbone interact. energy: -0.418 local terms energy: -151.833731 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -511.851744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.851744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.851744 (E_RNA) where: Base-Base interactions energy: -370.838 where: short stacking energy: -143.979 Base-Backbone interact. energy: -0.440 local terms energy: -140.641284 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -492.995900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.995900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.995900 (E_RNA) where: Base-Base interactions energy: -360.960 where: short stacking energy: -128.554 Base-Backbone interact. energy: 0.279 local terms energy: -132.314598 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -45.007 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: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -141.322631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.322631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.322631 (E_RNA) where: Base-Base interactions energy: -60.313 where: short stacking energy: -38.521 Base-Backbone interact. energy: -1.473 local terms energy: -79.536763 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: 1.675 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: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -137.921266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.921266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.921266 (E_RNA) where: Base-Base interactions energy: -62.024 where: short stacking energy: -52.994 Base-Backbone interact. energy: -0.364 local terms energy: -75.533222 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -573.511088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.511088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.511088 (E_RNA) where: Base-Base interactions energy: -399.025 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.001 local terms energy: -174.484921 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -49.511 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: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -557.061300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.061300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.061300 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.004 local terms energy: -159.101516 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -48.780 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: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -554.964048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.964048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.964048 (E_RNA) where: Base-Base interactions energy: -400.867 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.002 local terms energy: -154.095152 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -44.712 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: 167 Temperature: 1.050000 Total energy: -536.960275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.960275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.960275 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.001 local terms energy: -142.146636 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -531.378920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.378920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.378920 (E_RNA) where: Base-Base interactions energy: -382.911 where: short stacking energy: -142.271 Base-Backbone interact. energy: -0.001 local terms energy: -148.467021 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -516.928097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.928097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.928097 (E_RNA) where: Base-Base interactions energy: -370.892 where: short stacking energy: -138.915 Base-Backbone interact. energy: -0.485 local terms energy: -145.550523 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -42.794 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: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -528.857471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.857471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.857471 (E_RNA) where: Base-Base interactions energy: -387.189 where: short stacking energy: -146.269 Base-Backbone interact. energy: -0.024 local terms energy: -141.644433 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -489.375674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.375674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.375674 (E_RNA) where: Base-Base interactions energy: -363.581 where: short stacking energy: -139.872 Base-Backbone interact. energy: 0.273 local terms energy: -126.067524 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -156.075584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.075584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.075584 (E_RNA) where: Base-Base interactions energy: -80.098 where: short stacking energy: -38.428 Base-Backbone interact. energy: 5.913 local terms energy: -83.008340 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -11.642 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: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -143.542763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.542763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.542763 (E_RNA) where: Base-Base interactions energy: -68.245 where: short stacking energy: -33.187 Base-Backbone interact. energy: -0.820 local terms energy: -74.478113 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: 2.052 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: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -568.161683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.161683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.161683 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.037 local terms energy: -163.328420 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -563.771722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.771722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.771722 (E_RNA) where: Base-Base interactions energy: -399.299 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.007 local terms energy: -164.465718 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -553.148779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.148779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.148779 (E_RNA) where: Base-Base interactions energy: -398.387 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.128 local terms energy: -154.634448 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -49.860 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -550.869533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.869533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.869533 (E_RNA) where: Base-Base interactions energy: -395.834 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.001 local terms energy: -155.033969 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.075 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: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -517.707498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.707498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.707498 (E_RNA) where: Base-Base interactions energy: -368.712 where: short stacking energy: -143.731 Base-Backbone interact. energy: -0.013 local terms energy: -148.982455 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -45.445 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: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -517.425381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.425381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.425381 (E_RNA) where: Base-Base interactions energy: -384.154 where: short stacking energy: -148.735 Base-Backbone interact. energy: -0.151 local terms energy: -133.120059 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -43.920 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: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -506.895316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.895316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.895316 (E_RNA) where: Base-Base interactions energy: -361.861 where: short stacking energy: -136.666 Base-Backbone interact. energy: 0.477 local terms energy: -145.511714 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -41.370 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -503.947887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.947887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.947887 (E_RNA) where: Base-Base interactions energy: -364.633 where: short stacking energy: -140.647 Base-Backbone interact. energy: -0.055 local terms energy: -139.259462 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -44.790 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: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -151.511700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.511700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.511700 (E_RNA) where: Base-Base interactions energy: -68.953 where: short stacking energy: -41.835 Base-Backbone interact. energy: -0.666 local terms energy: -82.396458 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: 0.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -120.970453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.970453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.970453 (E_RNA) where: Base-Base interactions energy: -43.074 where: short stacking energy: -23.335 Base-Backbone interact. energy: -0.365 local terms energy: -77.530740 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: 4.016 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: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -558.724055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.724055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.724055 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.838 local terms energy: -153.956448 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -47.448 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: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -557.973876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.973876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.973876 (E_RNA) where: Base-Base interactions energy: -395.414 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.302 local terms energy: -162.257557 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -551.824865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.824865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.824865 (E_RNA) where: Base-Base interactions energy: -398.944 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.155 local terms energy: -152.725720 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -47.792 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -529.253013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.253013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.253013 (E_RNA) where: Base-Base interactions energy: -374.277 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.247 local terms energy: -154.729212 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -47.557 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: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -553.409200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.409200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.409200 (E_RNA) where: Base-Base interactions energy: -395.023 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.018 local terms energy: -158.368244 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -515.188448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.188448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.188448 (E_RNA) where: Base-Base interactions energy: -370.370 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.033 local terms energy: -144.784896 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -43.225 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -505.342372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.342372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.342372 (E_RNA) where: Base-Base interactions energy: -366.865 where: short stacking energy: -140.034 Base-Backbone interact. energy: -0.146 local terms energy: -138.330891 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -44.815 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: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -525.436482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.436482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.436482 (E_RNA) where: Base-Base interactions energy: -379.410 where: short stacking energy: -149.318 Base-Backbone interact. energy: -1.003 local terms energy: -145.318670 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -150.989409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.989409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.989409 (E_RNA) where: Base-Base interactions energy: -50.400 where: short stacking energy: -47.815 Base-Backbone interact. energy: -0.246 local terms energy: -100.343517 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -0.235 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: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -135.911094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.911094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.911094 (E_RNA) where: Base-Base interactions energy: -56.287 where: short stacking energy: -37.607 Base-Backbone interact. energy: -0.593 local terms energy: -79.197130 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -7.478 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: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -568.461896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.461896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.461896 (E_RNA) where: Base-Base interactions energy: -403.442 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.002 local terms energy: -165.017629 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -559.657632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.657632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.657632 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.108 local terms energy: -157.898595 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -554.552318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.552318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.552318 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.001 local terms energy: -160.166516 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -50.450 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: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -541.680295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.680295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.680295 (E_RNA) where: Base-Base interactions energy: -385.806 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.000 local terms energy: -155.942050 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -530.583272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.583272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.583272 (E_RNA) where: Base-Base interactions energy: -379.501 where: short stacking energy: -150.589 Base-Backbone interact. energy: -0.006 local terms energy: -151.076765 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -44.056 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: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -518.934347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.934347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.934347 (E_RNA) where: Base-Base interactions energy: -377.556 where: short stacking energy: -146.953 Base-Backbone interact. energy: -0.001 local terms energy: -141.377198 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -515.129510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.129510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.129510 (E_RNA) where: Base-Base interactions energy: -381.144 where: short stacking energy: -147.362 Base-Backbone interact. energy: -0.087 local terms energy: -134.167072 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -510.465358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.465358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.465358 (E_RNA) where: Base-Base interactions energy: -379.716 where: short stacking energy: -144.126 Base-Backbone interact. energy: -0.113 local terms energy: -130.635603 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -136.565653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.565653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.565653 (E_RNA) where: Base-Base interactions energy: -45.742 where: short stacking energy: -34.976 Base-Backbone interact. energy: 1.930 local terms energy: -92.753308 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -127.988449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.988449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.988449 (E_RNA) where: Base-Base interactions energy: -58.384 where: short stacking energy: -31.840 Base-Backbone interact. energy: -1.130 local terms energy: -68.475084 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: 10.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -568.998792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.998792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.998792 (E_RNA) where: Base-Base interactions energy: -406.003 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.207 local terms energy: -162.789068 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -562.334030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.334030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.334030 (E_RNA) where: Base-Base interactions energy: -400.808 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.002 local terms energy: -161.524126 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.869 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: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -545.549714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.549714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.549714 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.006 local terms energy: -156.146526 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -533.153868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.153868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.153868 (E_RNA) where: Base-Base interactions energy: -392.323 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.809 local terms energy: -140.021401 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -525.614986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.614986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.614986 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -141.585 Base-Backbone interact. energy: -0.846 local terms energy: -150.997459 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -519.508889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.508889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.508889 (E_RNA) where: Base-Base interactions energy: -377.192 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.123 local terms energy: -142.194340 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -45.038 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: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -518.657693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.657693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.657693 (E_RNA) where: Base-Base interactions energy: -374.003 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.330 local terms energy: -144.324100 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -498.621879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.621879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.621879 (E_RNA) where: Base-Base interactions energy: -364.061 where: short stacking energy: -144.495 Base-Backbone interact. energy: -0.112 local terms energy: -134.449326 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -42.304 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: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -130.801188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.801188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.801188 (E_RNA) where: Base-Base interactions energy: -53.748 where: short stacking energy: -33.149 Base-Backbone interact. energy: -1.229 local terms energy: -75.824374 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: 5.611 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: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -132.771797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.771797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.771797 (E_RNA) where: Base-Base interactions energy: -48.708 where: short stacking energy: -27.472 Base-Backbone interact. energy: 3.623 local terms energy: -87.686620 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: 3.864 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: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -564.329812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.329812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.329812 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.011 local terms energy: -162.662298 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -50.255 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: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -561.389565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.389565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.389565 (E_RNA) where: Base-Base interactions energy: -405.428 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.239 local terms energy: -155.722604 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.560 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: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -540.383490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.383490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.383490 (E_RNA) where: Base-Base interactions energy: -389.044 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.023 local terms energy: -151.316786 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -46.328 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: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -533.332372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.332372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.332372 (E_RNA) where: Base-Base interactions energy: -384.664 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.301 local terms energy: -148.367328 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -44.742 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: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -529.503326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.503326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.503326 (E_RNA) where: Base-Base interactions energy: -381.393 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.065 local terms energy: -148.045442 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -46.651 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: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -528.320124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.320124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.320124 (E_RNA) where: Base-Base interactions energy: -377.640 where: short stacking energy: -147.456 Base-Backbone interact. energy: -0.043 local terms energy: -150.636557 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -46.320 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: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -496.916518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.916518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.916518 (E_RNA) where: Base-Base interactions energy: -365.536 where: short stacking energy: -132.768 Base-Backbone interact. energy: -0.007 local terms energy: -131.373475 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -41.080 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: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -466.333074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.333074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.333074 (E_RNA) where: Base-Base interactions energy: -346.885 where: short stacking energy: -128.773 Base-Backbone interact. energy: -0.031 local terms energy: -119.416697 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -39.138 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -134.174888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.174888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.174888 (E_RNA) where: Base-Base interactions energy: -52.596 where: short stacking energy: -29.469 Base-Backbone interact. energy: -0.831 local terms energy: -80.748254 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: 3.848 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: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -136.112767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.112767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.112767 (E_RNA) where: Base-Base interactions energy: -48.612 where: short stacking energy: -37.371 Base-Backbone interact. energy: 3.392 local terms energy: -91.903246 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -566.350705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.350705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.350705 (E_RNA) where: Base-Base interactions energy: -403.658 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.002 local terms energy: -162.691083 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -552.231642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.231642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.231642 (E_RNA) where: Base-Base interactions energy: -391.269 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.014 local terms energy: -160.948767 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -48.271 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: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -556.724738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.724738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724738 (E_RNA) where: Base-Base interactions energy: -396.570 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.281 local terms energy: -159.873317 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.793 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: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -529.531158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.531158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.531158 (E_RNA) where: Base-Base interactions energy: -384.580 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.004 local terms energy: -146.039615 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -540.760104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.760104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.760104 (E_RNA) where: Base-Base interactions energy: -392.984 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.007 local terms energy: -147.769167 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -49.415 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: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -532.320716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.320716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.320716 (E_RNA) where: Base-Base interactions energy: -377.242 where: short stacking energy: -152.695 Base-Backbone interact. energy: -0.004 local terms energy: -155.075016 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -48.175 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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -516.157223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.157223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.157223 (E_RNA) where: Base-Base interactions energy: -375.240 where: short stacking energy: -145.832 Base-Backbone interact. energy: -0.612 local terms energy: -140.305199 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -506.084209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.084209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.084209 (E_RNA) where: Base-Base interactions energy: -355.365 where: short stacking energy: -130.870 Base-Backbone interact. energy: -0.493 local terms energy: -150.226688 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -42.143 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -154.341576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.341576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.341576 (E_RNA) where: Base-Base interactions energy: -78.070 where: short stacking energy: -41.165 Base-Backbone interact. energy: 4.477 local terms energy: -80.748440 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -1.030 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: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -120.729791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.729791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.729791 (E_RNA) where: Base-Base interactions energy: -45.022 where: short stacking energy: -27.722 Base-Backbone interact. energy: -0.532 local terms energy: -75.404548 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -9.565 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: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -566.898479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.898479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.898479 (E_RNA) where: Base-Base interactions energy: -399.031 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.000 local terms energy: -167.867386 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -556.722276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.722276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.722276 (E_RNA) where: Base-Base interactions energy: -398.771 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.019 local terms energy: -157.932750 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -560.341928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.341928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.341928 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.001 local terms energy: -150.426941 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -550.746097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.746097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.746097 (E_RNA) where: Base-Base interactions energy: -391.410 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.003 local terms energy: -159.333044 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.024 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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -537.530048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.530048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.530048 (E_RNA) where: Base-Base interactions energy: -389.773 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.011 local terms energy: -147.745627 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -525.673753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.673753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.673753 (E_RNA) where: Base-Base interactions energy: -367.999 where: short stacking energy: -144.877 Base-Backbone interact. energy: -0.003 local terms energy: -157.671670 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.351 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: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -524.571136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.571136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.571136 (E_RNA) where: Base-Base interactions energy: -374.622 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.418 local terms energy: -149.531413 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -47.217 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: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -517.454241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.454241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.454241 (E_RNA) where: Base-Base interactions energy: -368.229 where: short stacking energy: -140.758 Base-Backbone interact. energy: -0.047 local terms energy: -149.178316 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -45.938 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: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -136.886822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.886822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.886822 (E_RNA) where: Base-Base interactions energy: -50.489 where: short stacking energy: -27.260 Base-Backbone interact. energy: -0.563 local terms energy: -85.835041 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -120.928483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.928483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.928483 (E_RNA) where: Base-Base interactions energy: -38.417 where: short stacking energy: -28.608 Base-Backbone interact. energy: -0.912 local terms energy: -81.794593 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: 6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -572.600149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.600149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.600149 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.002 local terms energy: -170.570914 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -48.789 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: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -555.579846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.579846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.579846 (E_RNA) where: Base-Base interactions energy: -405.033 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.001 local terms energy: -151.026895 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -543.046714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.046714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.046714 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.009 local terms energy: -160.218584 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -544.346892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.346892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.346892 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.683 local terms energy: -152.245433 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -531.020225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.020225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.020225 (E_RNA) where: Base-Base interactions energy: -379.899 where: short stacking energy: -150.118 Base-Backbone interact. energy: -0.004 local terms energy: -151.117349 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -526.846734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.846734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.846734 (E_RNA) where: Base-Base interactions energy: -379.363 where: short stacking energy: -145.864 Base-Backbone interact. energy: -0.047 local terms energy: -147.436624 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -44.605 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: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -508.188502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.188502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.188502 (E_RNA) where: Base-Base interactions energy: -371.734 where: short stacking energy: -139.077 Base-Backbone interact. energy: -0.135 local terms energy: -136.319239 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -514.045921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.045921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.045921 (E_RNA) where: Base-Base interactions energy: -376.430 where: short stacking energy: -137.380 Base-Backbone interact. energy: -0.023 local terms energy: -137.593412 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -44.143 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: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -146.035482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.035482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.035482 (E_RNA) where: Base-Base interactions energy: -56.779 where: short stacking energy: -50.219 Base-Backbone interact. energy: 1.169 local terms energy: -90.425703 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -7.063 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: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -135.756422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.756422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.756422 (E_RNA) where: Base-Base interactions energy: -51.874 where: short stacking energy: -43.704 Base-Backbone interact. energy: 2.158 local terms energy: -86.039997 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -10.915 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: 176 Temperature: 0.900000 Total energy: -571.657350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.657350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.657350 (E_RNA) where: Base-Base interactions energy: -403.357 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.001 local terms energy: -168.299632 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -49.568 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: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -551.057898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.057898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.057898 (E_RNA) where: Base-Base interactions energy: -388.519 where: short stacking energy: -148.687 Base-Backbone interact. energy: -0.296 local terms energy: -162.242885 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -45.419 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: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -545.530684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.530684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.530684 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.010 local terms energy: -148.308346 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -547.908103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.908103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.908103 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.001 local terms energy: -149.728619 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -46.677 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: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -535.232723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.232723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.232723 (E_RNA) where: Base-Base interactions energy: -382.731 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.011 local terms energy: -152.490362 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.486 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: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -540.986573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.986573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.986573 (E_RNA) where: Base-Base interactions energy: -390.681 where: short stacking energy: -150.776 Base-Backbone interact. energy: -0.540 local terms energy: -149.765204 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -509.461063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.461063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.461063 (E_RNA) where: Base-Base interactions energy: -362.600 where: short stacking energy: -137.526 Base-Backbone interact. energy: -0.166 local terms energy: -146.795070 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -510.534333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.534333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.534333 (E_RNA) where: Base-Base interactions energy: -370.812 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.052 local terms energy: -139.670134 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -45.559 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: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -145.913287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.913287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.913287 (E_RNA) where: Base-Base interactions energy: -54.571 where: short stacking energy: -48.047 Base-Backbone interact. energy: 0.416 local terms energy: -91.758336 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -12.562 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -126.162242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.162242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.162242 (E_RNA) where: Base-Base interactions energy: -55.174 where: short stacking energy: -46.122 Base-Backbone interact. energy: -0.206 local terms energy: -72.255719 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: 3.039 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: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -572.765025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.765025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.765025 (E_RNA) where: Base-Base interactions energy: -401.669 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.000 local terms energy: -171.096030 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -49.352 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: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -560.473834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.473834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.473834 (E_RNA) where: Base-Base interactions energy: -403.841 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.724 local terms energy: -155.908861 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -48.217 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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -544.809153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.809153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.809153 (E_RNA) where: Base-Base interactions energy: -385.786 where: short stacking energy: -148.823 Base-Backbone interact. energy: -0.001 local terms energy: -159.022085 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -536.465055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.465055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.465055 (E_RNA) where: Base-Base interactions energy: -389.283 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.282 local terms energy: -147.675834 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -517.164801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.164801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.164801 (E_RNA) where: Base-Base interactions energy: -370.325 where: short stacking energy: -146.364 Base-Backbone interact. energy: -0.016 local terms energy: -146.824297 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -531.888311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.888311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.888311 (E_RNA) where: Base-Base interactions energy: -393.501 where: short stacking energy: -149.875 Base-Backbone interact. energy: 0.089 local terms energy: -138.781036 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -505.891837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.891837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.891837 (E_RNA) where: Base-Base interactions energy: -364.874 where: short stacking energy: -137.606 Base-Backbone interact. energy: -0.198 local terms energy: -141.684533 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -511.102590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.102590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.102590 (E_RNA) where: Base-Base interactions energy: -368.914 where: short stacking energy: -142.746 Base-Backbone interact. energy: -0.010 local terms energy: -142.178587 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -41.535 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: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -146.128213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.128213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.128213 (E_RNA) where: Base-Base interactions energy: -59.927 where: short stacking energy: -38.135 Base-Backbone interact. energy: -0.438 local terms energy: -85.763970 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -0.958 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: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -125.062848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.062848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.062848 (E_RNA) where: Base-Base interactions energy: -35.898 where: short stacking energy: -28.937 Base-Backbone interact. energy: -1.522 local terms energy: -87.641988 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: 6.137 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: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -572.139945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.139945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.139945 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.005 local terms energy: -171.700048 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -561.994951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.994951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.994951 (E_RNA) where: Base-Base interactions energy: -394.873 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.002 local terms energy: -167.120121 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -538.085037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.085037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.085037 (E_RNA) where: Base-Base interactions energy: -384.347 where: short stacking energy: -147.668 Base-Backbone interact. energy: -0.223 local terms energy: -153.782126 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -533.766504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.766504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.766504 (E_RNA) where: Base-Base interactions energy: -394.391 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.008 local terms energy: -139.367771 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -44.886 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: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -523.059799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.059799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.059799 (E_RNA) where: Base-Base interactions energy: -382.233 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.122 local terms energy: -140.704469 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -524.825020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.825020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.825020 (E_RNA) where: Base-Base interactions energy: -386.678 where: short stacking energy: -143.187 Base-Backbone interact. energy: -0.102 local terms energy: -139.043117 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -517.550437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.550437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.550437 (E_RNA) where: Base-Base interactions energy: -379.996 where: short stacking energy: -145.923 Base-Backbone interact. energy: -0.294 local terms energy: -137.261067 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -490.345580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.345580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.345580 (E_RNA) where: Base-Base interactions energy: -364.563 where: short stacking energy: -133.974 Base-Backbone interact. energy: -0.580 local terms energy: -125.880580 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -131.527243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.527243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.527243 (E_RNA) where: Base-Base interactions energy: -50.121 where: short stacking energy: -34.512 Base-Backbone interact. energy: -0.683 local terms energy: -81.451422 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: 3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -123.316203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.316203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.316203 (E_RNA) where: Base-Base interactions energy: -43.787 where: short stacking energy: -35.476 Base-Backbone interact. energy: -0.247 local terms energy: -79.281898 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -0.799 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: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -567.488017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.488017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.488017 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -155.176 Base-Backbone interact. energy: -0.000 local terms energy: -171.206588 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -553.873414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.873414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.873414 (E_RNA) where: Base-Base interactions energy: -396.683 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.003 local terms energy: -157.251458 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -548.090629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.090629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.090629 (E_RNA) where: Base-Base interactions energy: -395.002 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.001 local terms energy: -153.087398 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.758 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: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -542.359077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.359077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.359077 (E_RNA) where: Base-Base interactions energy: -387.637 where: short stacking energy: -148.905 Base-Backbone interact. energy: -0.759 local terms energy: -154.032524 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -541.866492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.866492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.866492 (E_RNA) where: Base-Base interactions energy: -389.818 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.049 local terms energy: -151.999796 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -44.988 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: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -523.981270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.981270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.981270 (E_RNA) where: Base-Base interactions energy: -369.460 where: short stacking energy: -139.799 Base-Backbone interact. energy: -0.252 local terms energy: -154.269621 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -46.660 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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -525.518063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.518063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.518063 (E_RNA) where: Base-Base interactions energy: -375.862 where: short stacking energy: -139.871 Base-Backbone interact. energy: -0.015 local terms energy: -149.641281 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -45.345 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: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -501.884586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.884586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.884586 (E_RNA) where: Base-Base interactions energy: -369.402 where: short stacking energy: -137.639 Base-Backbone interact. energy: -0.118 local terms energy: -132.364625 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -42.548 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -157.521701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.521701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.521701 (E_RNA) where: Base-Base interactions energy: -62.222 where: short stacking energy: -28.383 Base-Backbone interact. energy: -0.470 local terms energy: -94.829578 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -13.270 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -134.668564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.668564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.668564 (E_RNA) where: Base-Base interactions energy: -50.314 where: short stacking energy: -33.454 Base-Backbone interact. energy: -0.425 local terms energy: -84.091614 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: 2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -578.519989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.519989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.519989 (E_RNA) where: Base-Base interactions energy: -404.298 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.156 local terms energy: -174.482304 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -553.224490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.224490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.224490 (E_RNA) where: Base-Base interactions energy: -401.030 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.010 local terms energy: -152.184527 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -548.418289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.418289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.418289 (E_RNA) where: Base-Base interactions energy: -393.006 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.024 local terms energy: -155.388226 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -46.643 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: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -531.980516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.980516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.980516 (E_RNA) where: Base-Base interactions energy: -381.244 where: short stacking energy: -145.620 Base-Backbone interact. energy: -0.060 local terms energy: -150.677306 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -42.635 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: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -534.680472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.680472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.680472 (E_RNA) where: Base-Base interactions energy: -381.193 where: short stacking energy: -147.810 Base-Backbone interact. energy: 0.534 local terms energy: -154.021946 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -46.668 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: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -512.599376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.599376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.599376 (E_RNA) where: Base-Base interactions energy: -371.623 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.013 local terms energy: -140.962875 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -506.766823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.766823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.766823 (E_RNA) where: Base-Base interactions energy: -365.211 where: short stacking energy: -138.118 Base-Backbone interact. energy: -0.295 local terms energy: -142.129497 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -508.231898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.231898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.231898 (E_RNA) where: Base-Base interactions energy: -370.680 where: short stacking energy: -141.409 Base-Backbone interact. energy: -0.029 local terms energy: -137.688050 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -139.617815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.617815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.617815 (E_RNA) where: Base-Base interactions energy: -57.613 where: short stacking energy: -48.430 Base-Backbone interact. energy: -0.112 local terms energy: -82.191625 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -119.157325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.157325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.157325 (E_RNA) where: Base-Base interactions energy: -34.282 where: short stacking energy: -33.421 Base-Backbone interact. energy: -0.288 local terms energy: -84.587505 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -13.566 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: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -575.460321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.460321 (E_RNA) where: Base-Base interactions energy: -410.155 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.113 local terms energy: -165.191607 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -568.346162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.346162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.346162 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.008 local terms energy: -158.632933 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -50.255 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: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -539.437694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.437694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.437694 (E_RNA) where: Base-Base interactions energy: -382.823 where: short stacking energy: -154.209 Base-Backbone interact. energy: 0.262 local terms energy: -156.876644 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -46.387 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: 181 Temperature: 1.050000 Total energy: -544.660916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.660916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.660916 (E_RNA) where: Base-Base interactions energy: -394.328 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.454 local terms energy: -149.878784 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -524.257588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.257588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.257588 (E_RNA) where: Base-Base interactions energy: -380.165 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.188 local terms energy: -143.904474 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -513.161411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.161411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.161411 (E_RNA) where: Base-Base interactions energy: -372.471 where: short stacking energy: -142.889 Base-Backbone interact. energy: -0.069 local terms energy: -140.622019 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -512.901937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.901937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.901937 (E_RNA) where: Base-Base interactions energy: -375.860 where: short stacking energy: -148.563 Base-Backbone interact. energy: 0.152 local terms energy: -137.194329 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -514.105932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.105932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.105932 (E_RNA) where: Base-Base interactions energy: -373.482 where: short stacking energy: -145.329 Base-Backbone interact. energy: -0.071 local terms energy: -140.553312 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -44.705 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: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -146.184948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.184948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.184948 (E_RNA) where: Base-Base interactions energy: -53.570 where: short stacking energy: -43.832 Base-Backbone interact. energy: -0.229 local terms energy: -92.385814 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -2.499 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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -129.907299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.907299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.907299 (E_RNA) where: Base-Base interactions energy: -48.606 where: short stacking energy: -32.932 Base-Backbone interact. energy: 1.023 local terms energy: -82.324336 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -3.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -572.063928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.063928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.063928 (E_RNA) where: Base-Base interactions energy: -407.654 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.044 local terms energy: -164.365902 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -566.442065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.442065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.442065 (E_RNA) where: Base-Base interactions energy: -402.199 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.241 local terms energy: -164.808392 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -556.970637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.970637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.970637 (E_RNA) where: Base-Base interactions energy: -405.864 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.001 local terms energy: -151.106143 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -47.144 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: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -526.503448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.503448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.503448 (E_RNA) where: Base-Base interactions energy: -377.429 where: short stacking energy: -144.910 Base-Backbone interact. energy: -0.003 local terms energy: -150.170680 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -540.374849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.374849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.374849 (E_RNA) where: Base-Base interactions energy: -390.624 where: short stacking energy: -151.315 Base-Backbone interact. energy: -0.003 local terms energy: -149.747625 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -512.892771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.892771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.892771 (E_RNA) where: Base-Base interactions energy: -378.127 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.006 local terms energy: -134.759607 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -44.508 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: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -524.365167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.365167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.365167 (E_RNA) where: Base-Base interactions energy: -380.558 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.235 local terms energy: -143.571823 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -46.628 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: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -481.993893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.993893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.993893 (E_RNA) where: Base-Base interactions energy: -361.731 where: short stacking energy: -138.411 Base-Backbone interact. energy: -0.125 local terms energy: -120.138289 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -39.972 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: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -140.497456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.497456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.497456 (E_RNA) where: Base-Base interactions energy: -49.659 where: short stacking energy: -42.084 Base-Backbone interact. energy: 0.469 local terms energy: -92.436992 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -0.021 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: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -133.482376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.482376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.482376 (E_RNA) where: Base-Base interactions energy: -42.629 where: short stacking energy: -29.893 Base-Backbone interact. energy: -1.230 local terms energy: -89.623518 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: 4.619 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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -566.397948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.397948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397948 (E_RNA) where: Base-Base interactions energy: -408.436 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.004 local terms energy: -157.958465 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -51.525 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: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -564.122230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.122230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122230 (E_RNA) where: Base-Base interactions energy: -403.911 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.009 local terms energy: -162.934259 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.732 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -549.260422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.260422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.260422 (E_RNA) where: Base-Base interactions energy: -400.172 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.616 local terms energy: -148.473035 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -48.418 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: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -529.271548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.271548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.271548 (E_RNA) where: Base-Base interactions energy: -381.316 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.140 local terms energy: -147.815287 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -47.171 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: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -522.113002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.113002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.113002 (E_RNA) where: Base-Base interactions energy: -380.133 where: short stacking energy: -145.861 Base-Backbone interact. energy: -0.006 local terms energy: -144.271322 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -534.300657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.300657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.300657 (E_RNA) where: Base-Base interactions energy: -390.891 where: short stacking energy: -153.280 Base-Backbone interact. energy: -0.301 local terms energy: -143.107851 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -493.621215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.621215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.621215 (E_RNA) where: Base-Base interactions energy: -348.280 where: short stacking energy: -137.337 Base-Backbone interact. energy: -0.156 local terms energy: -145.185411 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -42.186 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: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -493.572385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.572385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.572385 (E_RNA) where: Base-Base interactions energy: -361.190 where: short stacking energy: -138.045 Base-Backbone interact. energy: -0.003 local terms energy: -132.378594 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -46.108 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: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -144.336471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.336471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.336471 (E_RNA) where: Base-Base interactions energy: -60.106 where: short stacking energy: -51.638 Base-Backbone interact. energy: -0.466 local terms energy: -83.764477 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -5.431 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: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -130.055922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.055922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.055922 (E_RNA) where: Base-Base interactions energy: -47.750 where: short stacking energy: -42.455 Base-Backbone interact. energy: -0.596 local terms energy: -81.710118 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: 1.040 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: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -558.610557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.610557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.610557 (E_RNA) where: Base-Base interactions energy: -396.731 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.059 local terms energy: -162.247089 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -566.232178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.232178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.232178 (E_RNA) where: Base-Base interactions energy: -398.965 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.000 local terms energy: -167.266981 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -47.255 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: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -543.028282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.028282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.028282 (E_RNA) where: Base-Base interactions energy: -383.364 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.042 local terms energy: -159.622341 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -540.516659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.516659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.516659 (E_RNA) where: Base-Base interactions energy: -385.912 where: short stacking energy: -149.154 Base-Backbone interact. energy: -0.002 local terms energy: -154.602570 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -537.411451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.411451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.411451 (E_RNA) where: Base-Base interactions energy: -402.555 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.103 local terms energy: -134.753615 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -45.060 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: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -526.233574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.233574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.233574 (E_RNA) where: Base-Base interactions energy: -373.380 where: short stacking energy: -142.833 Base-Backbone interact. energy: -0.001 local terms energy: -152.852929 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -527.049298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.049298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.049298 (E_RNA) where: Base-Base interactions energy: -378.603 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.005 local terms energy: -148.441496 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -508.864203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.864203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.864203 (E_RNA) where: Base-Base interactions energy: -375.439 where: short stacking energy: -143.232 Base-Backbone interact. energy: -0.008 local terms energy: -133.417514 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -43.051 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: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -144.435157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.435157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.435157 (E_RNA) where: Base-Base interactions energy: -52.137 where: short stacking energy: -28.390 Base-Backbone interact. energy: -0.992 local terms energy: -92.337698 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -122.418434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.418434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.418434 (E_RNA) where: Base-Base interactions energy: -52.915 where: short stacking energy: -46.935 Base-Backbone interact. energy: -0.678 local terms energy: -68.825851 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -2.913 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: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -556.497471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.497471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.497471 (E_RNA) where: Base-Base interactions energy: -397.793 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.000 local terms energy: -158.704563 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -47.165 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: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -567.475912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.475912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.475912 (E_RNA) where: Base-Base interactions energy: -391.169 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.002 local terms energy: -176.310788 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -555.651282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.651282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.651282 (E_RNA) where: Base-Base interactions energy: -400.401 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.050 local terms energy: -155.201197 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -49.137 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: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -543.932984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.932984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.932984 (E_RNA) where: Base-Base interactions energy: -381.177 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.000 local terms energy: -162.755634 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -48.136 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: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -536.892442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.892442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.892442 (E_RNA) where: Base-Base interactions energy: -381.047 where: short stacking energy: -148.747 Base-Backbone interact. energy: -0.043 local terms energy: -155.802495 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -49.898 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: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -529.305018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.305018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.305018 (E_RNA) where: Base-Base interactions energy: -388.937 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.043 local terms energy: -140.324871 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -44.563 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: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -513.219775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.219775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.219775 (E_RNA) where: Base-Base interactions energy: -377.899 where: short stacking energy: -147.925 Base-Backbone interact. energy: -0.522 local terms energy: -134.799577 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -506.456582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.456582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.456582 (E_RNA) where: Base-Base interactions energy: -361.434 where: short stacking energy: -136.350 Base-Backbone interact. energy: -0.037 local terms energy: -144.985118 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -44.087 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: 185 Temperature: 1.300000 Total energy: -140.693616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.693616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.693616 (E_RNA) where: Base-Base interactions energy: -49.658 where: short stacking energy: -36.622 Base-Backbone interact. energy: -0.232 local terms energy: -92.649395 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -125.526661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.526661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.526661 (E_RNA) where: Base-Base interactions energy: -36.938 where: short stacking energy: -30.261 Base-Backbone interact. energy: -0.628 local terms energy: -87.961136 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: 6.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -556.713165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.713165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713165 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.004 local terms energy: -158.147745 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -47.876 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: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -560.791631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.791631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.791631 (E_RNA) where: Base-Base interactions energy: -405.148 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.006 local terms energy: -155.638331 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -546.310745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.310745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.310745 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.021 local terms energy: -156.056597 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -48.879 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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -528.547508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.547508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.547508 (E_RNA) where: Base-Base interactions energy: -380.024 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.134 local terms energy: -151.023640 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -532.465098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.465098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.465098 (E_RNA) where: Base-Base interactions energy: -375.342 where: short stacking energy: -143.048 Base-Backbone interact. energy: -0.043 local terms energy: -157.079915 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -530.871822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.871822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.871822 (E_RNA) where: Base-Base interactions energy: -376.829 where: short stacking energy: -148.356 Base-Backbone interact. energy: -0.046 local terms energy: -154.580534 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -493.755359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.755359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.755359 (E_RNA) where: Base-Base interactions energy: -369.455 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.034 local terms energy: -124.266768 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -40.753 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -503.876477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.876477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.876477 (E_RNA) where: Base-Base interactions energy: -367.853 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.130 local terms energy: -136.245699 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -137.859783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.859783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.859783 (E_RNA) where: Base-Base interactions energy: -55.427 where: short stacking energy: -38.132 Base-Backbone interact. energy: -0.138 local terms energy: -82.294633 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -2.568 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -129.763804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.763804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.763804 (E_RNA) where: Base-Base interactions energy: -44.042 where: short stacking energy: -27.306 Base-Backbone interact. energy: -0.027 local terms energy: -86.904421 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -2.318 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: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -552.975674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.975674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.975674 (E_RNA) where: Base-Base interactions energy: -392.107 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.001 local terms energy: -161.376487 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -562.102346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.102346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.102346 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.577 local terms energy: -155.381477 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -46.557 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: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -551.480633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.480633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.480633 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.000 local terms energy: -162.968238 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -546.928881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.928881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.928881 (E_RNA) where: Base-Base interactions energy: -385.446 where: short stacking energy: -145.002 Base-Backbone interact. energy: -0.002 local terms energy: -161.480818 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -46.064 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: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -530.459400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.459400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.459400 (E_RNA) where: Base-Base interactions energy: -386.255 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.008 local terms energy: -145.914089 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -46.526 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: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -520.317082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.317082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.317082 (E_RNA) where: Base-Base interactions energy: -374.121 where: short stacking energy: -144.663 Base-Backbone interact. energy: 0.778 local terms energy: -148.514744 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -489.259898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.259898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.259898 (E_RNA) where: Base-Base interactions energy: -355.201 where: short stacking energy: -130.347 Base-Backbone interact. energy: -0.259 local terms energy: -135.513669 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -37.703 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -510.385179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.385179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.385179 (E_RNA) where: Base-Base interactions energy: -367.470 where: short stacking energy: -142.908 Base-Backbone interact. energy: -0.042 local terms energy: -144.092918 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -158.009131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.009131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.009131 (E_RNA) where: Base-Base interactions energy: -86.658 where: short stacking energy: -53.211 Base-Backbone interact. energy: -0.198 local terms energy: -71.465178 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -0.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -127.235672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.235672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.235672 (E_RNA) where: Base-Base interactions energy: -51.096 where: short stacking energy: -35.418 Base-Backbone interact. energy: 1.346 local terms energy: -77.690962 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -572.192495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.192495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.192495 (E_RNA) where: Base-Base interactions energy: -404.661 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.036 local terms energy: -167.495770 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -566.179559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.179559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.179559 (E_RNA) where: Base-Base interactions energy: -401.138 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.002 local terms energy: -165.038884 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -538.759311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.759311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.759311 (E_RNA) where: Base-Base interactions energy: -384.522 where: short stacking energy: -149.429 Base-Backbone interact. energy: -0.142 local terms energy: -154.095600 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -46.842 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: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -537.965916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.965916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.965916 (E_RNA) where: Base-Base interactions energy: -386.583 where: short stacking energy: -146.162 Base-Backbone interact. energy: -0.157 local terms energy: -151.226416 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -48.574 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: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -526.424825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.424825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.424825 (E_RNA) where: Base-Base interactions energy: -383.470 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.005 local terms energy: -142.971449 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -536.083303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.083303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.083303 (E_RNA) where: Base-Base interactions energy: -391.617 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.748 local terms energy: -146.117902 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -522.204187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.204187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.204187 (E_RNA) where: Base-Base interactions energy: -380.129 where: short stacking energy: -140.910 Base-Backbone interact. energy: -0.041 local terms energy: -142.034613 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -45.819 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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -509.273747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.273747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.273747 (E_RNA) where: Base-Base interactions energy: -358.095 where: short stacking energy: -139.514 Base-Backbone interact. energy: -0.123 local terms energy: -151.055373 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -43.866 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -140.867299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.867299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.867299 (E_RNA) where: Base-Base interactions energy: -51.352 where: short stacking energy: -34.462 Base-Backbone interact. energy: -1.451 local terms energy: -88.064473 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -132.325383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.325383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.325383 (E_RNA) where: Base-Base interactions energy: -55.897 where: short stacking energy: -27.611 Base-Backbone interact. energy: -0.409 local terms energy: -76.019857 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -13.364 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: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -564.718346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.718346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.718346 (E_RNA) where: Base-Base interactions energy: -403.974 where: short stacking energy: -150.359 Base-Backbone interact. energy: -0.001 local terms energy: -160.743193 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -577.552195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.552195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552195 (E_RNA) where: Base-Base interactions energy: -407.753 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.864 local terms energy: -168.935155 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -549.612658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.612658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.612658 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.021 local terms energy: -153.368377 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -49.508 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: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -541.979366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.979366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.979366 (E_RNA) where: Base-Base interactions energy: -386.512 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.821 local terms energy: -154.646663 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -538.484832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.484832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.484832 (E_RNA) where: Base-Base interactions energy: -380.572 where: short stacking energy: -152.028 Base-Backbone interact. energy: 0.680 local terms energy: -158.593230 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -518.716447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.716447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.716447 (E_RNA) where: Base-Base interactions energy: -369.773 where: short stacking energy: -139.815 Base-Backbone interact. energy: -0.442 local terms energy: -148.502067 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -43.214 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: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -515.904174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.904174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.904174 (E_RNA) where: Base-Base interactions energy: -373.642 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.007 local terms energy: -142.255201 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -43.293 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: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -501.690333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.690333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.690333 (E_RNA) where: Base-Base interactions energy: -367.280 where: short stacking energy: -146.186 Base-Backbone interact. energy: -0.421 local terms energy: -133.989286 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -47.242 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: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -143.377678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.377678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.377678 (E_RNA) where: Base-Base interactions energy: -48.010 where: short stacking energy: -39.773 Base-Backbone interact. energy: -0.782 local terms energy: -94.584959 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -2.182 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: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -119.620721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.620721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.620721 (E_RNA) where: Base-Base interactions energy: -39.136 where: short stacking energy: -29.921 Base-Backbone interact. energy: 1.929 local terms energy: -82.413624 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: 4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -569.903075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.903075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.903075 (E_RNA) where: Base-Base interactions energy: -399.657 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.011 local terms energy: -170.234637 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -47.122 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: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -558.824184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.824184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.824184 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.001 local terms energy: -153.826441 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -543.093690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.093690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.093690 (E_RNA) where: Base-Base interactions energy: -392.458 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.002 local terms energy: -150.848338 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -545.319626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.319626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.319626 (E_RNA) where: Base-Base interactions energy: -391.178 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.003 local terms energy: -154.138908 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -48.899 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: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -528.514135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.514135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.514135 (E_RNA) where: Base-Base interactions energy: -381.394 where: short stacking energy: -147.863 Base-Backbone interact. energy: -0.518 local terms energy: -147.064146 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -526.056057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.056057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.056057 (E_RNA) where: Base-Base interactions energy: -368.716 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.007 local terms energy: -157.332904 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -523.715297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.715297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.715297 (E_RNA) where: Base-Base interactions energy: -380.780 where: short stacking energy: -143.433 Base-Backbone interact. energy: -0.010 local terms energy: -142.925051 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -47.371 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: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -495.594606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.594606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.594606 (E_RNA) where: Base-Base interactions energy: -357.196 where: short stacking energy: -138.739 Base-Backbone interact. energy: -0.039 local terms energy: -138.359621 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -43.014 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: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -122.135831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.135831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.135831 (E_RNA) where: Base-Base interactions energy: -47.181 where: short stacking energy: -42.536 Base-Backbone interact. energy: -0.550 local terms energy: -74.904519 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -0.679 tors. eta vs tors. theta energy: -0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -122.966569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.966569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.966569 (E_RNA) where: Base-Base interactions energy: -43.625 where: short stacking energy: -27.769 Base-Backbone interact. energy: -0.282 local terms energy: -79.059733 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: 2.529 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: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -580.666026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.666026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.666026 (E_RNA) where: Base-Base interactions energy: -411.526 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.038 local terms energy: -169.102557 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -49.768 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: 191 Temperature: 0.950000 Total energy: -559.549906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.549906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.549906 (E_RNA) where: Base-Base interactions energy: -402.064 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.229 local terms energy: -157.256264 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -546.414338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.414338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.414338 (E_RNA) where: Base-Base interactions energy: -388.783 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.000 local terms energy: -157.630585 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -45.671 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: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -549.797339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.797339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.797339 (E_RNA) where: Base-Base interactions energy: -399.431 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.005 local terms energy: -150.616850 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -534.572262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.572262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.572262 (E_RNA) where: Base-Base interactions energy: -382.873 where: short stacking energy: -143.770 Base-Backbone interact. energy: -0.197 local terms energy: -151.502982 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -525.874374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.874374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.874374 (E_RNA) where: Base-Base interactions energy: -372.146 where: short stacking energy: -142.735 Base-Backbone interact. energy: 2.665 local terms energy: -156.581577 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -519.736849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.736849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.736849 (E_RNA) where: Base-Base interactions energy: -381.617 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.570 local terms energy: -137.595070 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -501.823010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.823010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.823010 (E_RNA) where: Base-Base interactions energy: -363.986 where: short stacking energy: -142.292 Base-Backbone interact. energy: -0.004 local terms energy: -137.832795 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -162.496919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.496919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.496919 (E_RNA) where: Base-Base interactions energy: -51.392 where: short stacking energy: -49.167 Base-Backbone interact. energy: 0.018 local terms energy: -111.147703 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -18.319 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: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -129.097634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.097634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.097634 (E_RNA) where: Base-Base interactions energy: -47.288 where: short stacking energy: -39.031 Base-Backbone interact. energy: -0.170 local terms energy: -81.639521 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -1.128 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -565.755449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.755449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.755449 (E_RNA) where: Base-Base interactions energy: -395.714 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.043 local terms energy: -169.998528 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -49.133 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: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -546.893212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.893212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.893212 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -149.540 Base-Backbone interact. energy: -2.147 local terms energy: -156.721660 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -45.813 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -547.756840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.756840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.756840 (E_RNA) where: Base-Base interactions energy: -388.699 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.002 local terms energy: -159.056296 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -47.805 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: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -549.562685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.562685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.562685 (E_RNA) where: Base-Base interactions energy: -389.734 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.008 local terms energy: -159.820840 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -536.559677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.559677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.559677 (E_RNA) where: Base-Base interactions energy: -379.030 where: short stacking energy: -149.545 Base-Backbone interact. energy: -0.002 local terms energy: -157.528073 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -526.708445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.708445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.708445 (E_RNA) where: Base-Base interactions energy: -376.425 where: short stacking energy: -146.683 Base-Backbone interact. energy: -0.003 local terms energy: -150.607385 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -499.084990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.084990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.084990 (E_RNA) where: Base-Base interactions energy: -370.707 where: short stacking energy: -136.190 Base-Backbone interact. energy: -0.534 local terms energy: -127.844805 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -39.495 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: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -509.706099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.706099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.706099 (E_RNA) where: Base-Base interactions energy: -378.250 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.047 local terms energy: -131.409109 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -167.038626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.038626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.038626 (E_RNA) where: Base-Base interactions energy: -89.521 where: short stacking energy: -46.203 Base-Backbone interact. energy: -0.133 local terms energy: -77.384783 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -131.545808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.545808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.545808 (E_RNA) where: Base-Base interactions energy: -49.474 where: short stacking energy: -45.412 Base-Backbone interact. energy: 0.133 local terms energy: -82.204452 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -562.510509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.510509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.510509 (E_RNA) where: Base-Base interactions energy: -394.088 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.017 local terms energy: -168.405759 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -49.719 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: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -560.031069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.031069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.031069 (E_RNA) where: Base-Base interactions energy: -399.804 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.197 local terms energy: -160.030208 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -44.910 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: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -553.947240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.947240 (E_RNA) where: Base-Base interactions energy: -386.757 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.014 local terms energy: -167.655464 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -540.049526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.049526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.049526 (E_RNA) where: Base-Base interactions energy: -394.034 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.002 local terms energy: -146.013062 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -45.915 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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -538.137095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.137095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.137095 (E_RNA) where: Base-Base interactions energy: -379.151 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.025 local terms energy: -158.961294 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -507.598984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.598984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.598984 (E_RNA) where: Base-Base interactions energy: -376.857 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.039 local terms energy: -130.703441 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -512.581147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.581147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.581147 (E_RNA) where: Base-Base interactions energy: -365.780 where: short stacking energy: -142.330 Base-Backbone interact. energy: -0.001 local terms energy: -146.799841 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -42.775 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: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -504.502955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.502955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.502955 (E_RNA) where: Base-Base interactions energy: -359.142 where: short stacking energy: -134.793 Base-Backbone interact. energy: -0.002 local terms energy: -145.358762 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -41.807 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: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -143.836692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.836692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.836692 (E_RNA) where: Base-Base interactions energy: -66.886 where: short stacking energy: -41.715 Base-Backbone interact. energy: -0.583 local terms energy: -76.367386 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -11.933 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -121.071325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.071325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.071325 (E_RNA) where: Base-Base interactions energy: -57.489 where: short stacking energy: -44.678 Base-Backbone interact. energy: 1.125 local terms energy: -64.707261 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: 0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -569.621845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.621845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.621845 (E_RNA) where: Base-Base interactions energy: -404.083 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.054 local terms energy: -165.485582 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -51.629 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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -558.193325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.193325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.193325 (E_RNA) where: Base-Base interactions energy: -403.015 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.114 local terms energy: -155.064517 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -549.590927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.590927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.590927 (E_RNA) where: Base-Base interactions energy: -391.850 where: short stacking energy: -155.908 Base-Backbone interact. energy: -0.030 local terms energy: -157.710568 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -48.198 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: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -537.662665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.662665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.662665 (E_RNA) where: Base-Base interactions energy: -397.823 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.006 local terms energy: -141.118958 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -49.000 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: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -531.729414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.729414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.729414 (E_RNA) where: Base-Base interactions energy: -377.720 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.011 local terms energy: -153.998770 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -46.790 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: 194 Temperature: 1.150000 Total energy: -531.757558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.757558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.757558 (E_RNA) where: Base-Base interactions energy: -376.614 where: short stacking energy: -148.646 Base-Backbone interact. energy: -0.001 local terms energy: -155.142950 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.843 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: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -515.949632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.949632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.949632 (E_RNA) where: Base-Base interactions energy: -373.019 where: short stacking energy: -140.756 Base-Backbone interact. energy: -0.208 local terms energy: -142.722756 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -505.988276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.988276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.988276 (E_RNA) where: Base-Base interactions energy: -372.739 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.015 local terms energy: -133.235039 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -158.674894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.674894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.674894 (E_RNA) where: Base-Base interactions energy: -76.442 where: short stacking energy: -45.266 Base-Backbone interact. energy: -0.501 local terms energy: -81.732306 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -10.634 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: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -118.480946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.480946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.480946 (E_RNA) where: Base-Base interactions energy: -39.446 where: short stacking energy: -36.598 Base-Backbone interact. energy: -0.578 local terms energy: -78.457699 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -10.147 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -559.333133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.333133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.333133 (E_RNA) where: Base-Base interactions energy: -395.071 where: short stacking energy: -159.072 Base-Backbone interact. energy: -0.001 local terms energy: -164.261452 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -557.381441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.381441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.381441 (E_RNA) where: Base-Base interactions energy: -394.846 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.025 local terms energy: -162.509777 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -49.174 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: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -549.069312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.069312 (E_RNA) where: Base-Base interactions energy: -394.158 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.016 local terms energy: -154.976320 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -540.532308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.532308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.532308 (E_RNA) where: Base-Base interactions energy: -385.774 where: short stacking energy: -151.865 Base-Backbone interact. energy: -0.174 local terms energy: -154.584970 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -46.965 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: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -535.647944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.647944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.647944 (E_RNA) where: Base-Base interactions energy: -372.306 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.240 local terms energy: -163.102313 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -529.957682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.957682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.957682 (E_RNA) where: Base-Base interactions energy: -381.585 where: short stacking energy: -147.252 Base-Backbone interact. energy: -0.006 local terms energy: -152.321799 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.955 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -525.094310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.094310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.094310 (E_RNA) where: Base-Base interactions energy: -386.778 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.001 local terms energy: -138.315208 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -46.988 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: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -509.383819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.383819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.383819 (E_RNA) where: Base-Base interactions energy: -379.466 where: short stacking energy: -148.118 Base-Backbone interact. energy: -0.134 local terms energy: -129.784190 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -46.694 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: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -135.268298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.268298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.268298 (E_RNA) where: Base-Base interactions energy: -50.488 where: short stacking energy: -28.610 Base-Backbone interact. energy: -0.190 local terms energy: -84.590260 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -1.939 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: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -128.508387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.508387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.508387 (E_RNA) where: Base-Base interactions energy: -49.311 where: short stacking energy: -38.069 Base-Backbone interact. energy: 0.481 local terms energy: -79.678500 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: 3.196 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: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -561.341872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.341872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341872 (E_RNA) where: Base-Base interactions energy: -400.660 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.045 local terms energy: -160.636776 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -48.273 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: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -553.058730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.058730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.058730 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -152.659 Base-Backbone interact. energy: -0.056 local terms energy: -157.020303 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -556.057311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.057311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.057311 (E_RNA) where: Base-Base interactions energy: -397.016 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.122 local terms energy: -159.742005 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -530.463726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.463726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.463726 (E_RNA) where: Base-Base interactions energy: -385.988 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.095 local terms energy: -144.380745 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -527.356723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.356723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.356723 (E_RNA) where: Base-Base interactions energy: -375.180 where: short stacking energy: -134.404 Base-Backbone interact. energy: -0.067 local terms energy: -152.109672 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -518.523332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.523332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.523332 (E_RNA) where: Base-Base interactions energy: -370.452 where: short stacking energy: -144.584 Base-Backbone interact. energy: -0.330 local terms energy: -147.768331 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -512.134517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.134517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.134517 (E_RNA) where: Base-Base interactions energy: -375.994 where: short stacking energy: -147.380 Base-Backbone interact. energy: -0.158 local terms energy: -135.982541 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -42.319 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: 196 Temperature: 1.250000 Total energy: -502.281391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.281391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.281391 (E_RNA) where: Base-Base interactions energy: -367.027 where: short stacking energy: -139.054 Base-Backbone interact. energy: -0.005 local terms energy: -135.296391 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -157.914477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.914477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.914477 (E_RNA) where: Base-Base interactions energy: -69.309 where: short stacking energy: -31.058 Base-Backbone interact. energy: -0.312 local terms energy: -88.293967 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -14.274 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -132.488398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.488398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.488398 (E_RNA) where: Base-Base interactions energy: -51.963 where: short stacking energy: -43.594 Base-Backbone interact. energy: -0.782 local terms energy: -79.743795 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: 4.787 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: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -566.568539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.568539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.568539 (E_RNA) where: Base-Base interactions energy: -400.326 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.010 local terms energy: -166.232323 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -51.225 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: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -560.956547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.956547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.956547 (E_RNA) where: Base-Base interactions energy: -406.445 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.015 local terms energy: -154.497142 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -49.903 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: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -550.448296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.448296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.448296 (E_RNA) where: Base-Base interactions energy: -390.992 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.002 local terms energy: -159.453514 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -543.095120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.095120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.095120 (E_RNA) where: Base-Base interactions energy: -391.589 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.000 local terms energy: -151.506014 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -44.979 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -530.340744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.340744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.340744 (E_RNA) where: Base-Base interactions energy: -377.119 where: short stacking energy: -140.002 Base-Backbone interact. energy: -0.143 local terms energy: -153.079587 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -531.609533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.609533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.609533 (E_RNA) where: Base-Base interactions energy: -374.309 where: short stacking energy: -142.576 Base-Backbone interact. energy: 1.368 local terms energy: -158.669180 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -46.388 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: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -516.281355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.281355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.281355 (E_RNA) where: Base-Base interactions energy: -378.231 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.001 local terms energy: -138.443524 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -524.040772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.040772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.040772 (E_RNA) where: Base-Base interactions energy: -378.293 where: short stacking energy: -137.866 Base-Backbone interact. energy: -0.000 local terms energy: -145.747799 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -45.545 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: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -136.538162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.538162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.538162 (E_RNA) where: Base-Base interactions energy: -51.691 where: short stacking energy: -33.455 Base-Backbone interact. energy: 0.081 local terms energy: -84.928364 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: 2.556 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -123.366694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.366694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.366694 (E_RNA) where: Base-Base interactions energy: -55.314 where: short stacking energy: -32.477 Base-Backbone interact. energy: -1.423 local terms energy: -66.629732 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: 4.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -567.563759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.563759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.563759 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.001 local terms energy: -163.388316 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -566.351712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.351712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.351712 (E_RNA) where: Base-Base interactions energy: -405.326 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.001 local terms energy: -161.024556 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -49.267 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: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -539.856228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.856228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.856228 (E_RNA) where: Base-Base interactions energy: -389.513 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.414 local terms energy: -150.404287 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -547.997022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.997022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.997022 (E_RNA) where: Base-Base interactions energy: -392.653 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.002 local terms energy: -155.341871 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -530.193812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.193812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.193812 (E_RNA) where: Base-Base interactions energy: -384.528 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.050 local terms energy: -145.615666 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -44.864 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: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -521.136503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.136503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.136503 (E_RNA) where: Base-Base interactions energy: -376.897 where: short stacking energy: -146.977 Base-Backbone interact. energy: -0.003 local terms energy: -144.235948 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -532.442969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.442969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.442969 (E_RNA) where: Base-Base interactions energy: -382.549 where: short stacking energy: -149.663 Base-Backbone interact. energy: -0.289 local terms energy: -150.637624 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -46.209 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: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -500.219908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.219908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.219908 (E_RNA) where: Base-Base interactions energy: -357.764 where: short stacking energy: -134.493 Base-Backbone interact. energy: -0.712 local terms energy: -141.743706 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -141.049129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.049129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.049129 (E_RNA) where: Base-Base interactions energy: -52.990 where: short stacking energy: -30.273 Base-Backbone interact. energy: -0.386 local terms energy: -87.673245 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: 3.674 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: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -149.306538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.306538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.306538 (E_RNA) where: Base-Base interactions energy: -69.445 where: short stacking energy: -44.841 Base-Backbone interact. energy: -0.014 local terms energy: -79.848191 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -564.703647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.703647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.703647 (E_RNA) where: Base-Base interactions energy: -406.290 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.000 local terms energy: -158.412823 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -569.159465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.159465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.159465 (E_RNA) where: Base-Base interactions energy: -404.169 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.001 local terms energy: -166.299892 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -555.368659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.368659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.368659 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.002 local terms energy: -150.285114 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.869 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: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -530.150891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.150891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.150891 (E_RNA) where: Base-Base interactions energy: -380.815 where: short stacking energy: -141.555 Base-Backbone interact. energy: -0.267 local terms energy: -149.068768 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -527.312940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.312940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.312940 (E_RNA) where: Base-Base interactions energy: -385.191 where: short stacking energy: -146.326 Base-Backbone interact. energy: -0.038 local terms energy: -142.084174 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -537.770825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.770825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.770825 (E_RNA) where: Base-Base interactions energy: -387.494 where: short stacking energy: -149.584 Base-Backbone interact. energy: -0.120 local terms energy: -150.156030 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -510.898208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.898208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.898208 (E_RNA) where: Base-Base interactions energy: -378.446 where: short stacking energy: -146.665 Base-Backbone interact. energy: -0.011 local terms energy: -132.441684 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -514.161212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.161212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.161212 (E_RNA) where: Base-Base interactions energy: -363.304 where: short stacking energy: -141.703 Base-Backbone interact. energy: -0.032 local terms energy: -151.521861 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -135.434645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.434645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.434645 (E_RNA) where: Base-Base interactions energy: -45.746 where: short stacking energy: -32.660 Base-Backbone interact. energy: -1.404 local terms energy: -88.711834 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: 2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -122.789280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.789280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.789280 (E_RNA) where: Base-Base interactions energy: -40.074 where: short stacking energy: -37.829 Base-Backbone interact. energy: -0.070 local terms energy: -82.645053 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -14.350 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: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -558.005742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.005742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.005742 (E_RNA) where: Base-Base interactions energy: -393.865 where: short stacking energy: -150.157 Base-Backbone interact. energy: -0.389 local terms energy: -163.751961 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.293 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: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -561.322007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.322007 (E_RNA) where: Base-Base interactions energy: -402.992 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.002 local terms energy: -158.327914 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -555.625122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.625122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.625122 (E_RNA) where: Base-Base interactions energy: -393.231 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.001 local terms energy: -163.610239 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -530.835108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.835108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.835108 (E_RNA) where: Base-Base interactions energy: -377.503 where: short stacking energy: -147.733 Base-Backbone interact. energy: -0.243 local terms energy: -153.906746 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -540.936197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.936197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.936197 (E_RNA) where: Base-Base interactions energy: -389.508 where: short stacking energy: -150.265 Base-Backbone interact. energy: -0.001 local terms energy: -151.427152 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -47.930 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -519.697528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.697528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.697528 (E_RNA) where: Base-Base interactions energy: -372.564 where: short stacking energy: -139.951 Base-Backbone interact. energy: -0.126 local terms energy: -147.007398 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -43.451 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: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -512.315761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.315761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.315761 (E_RNA) where: Base-Base interactions energy: -371.253 where: short stacking energy: -139.482 Base-Backbone interact. energy: -0.002 local terms energy: -141.863834 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -519.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.732426 (E_RNA) where: Base-Base interactions energy: -370.694 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.013 local terms energy: -150.297234 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -143.679424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.679424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.679424 (E_RNA) where: Base-Base interactions energy: -47.215 where: short stacking energy: -38.754 Base-Backbone interact. energy: -0.790 local terms energy: -96.412183 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -129.503995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.503995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.503995 (E_RNA) where: Base-Base interactions energy: -51.588 where: short stacking energy: -23.824 Base-Backbone interact. energy: 1.431 local terms energy: -79.346871 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: 3.522 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: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -569.715353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.715353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.715353 (E_RNA) where: Base-Base interactions energy: -403.133 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.003 local terms energy: -167.205159 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -562.063460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.063460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.063460 (E_RNA) where: Base-Base interactions energy: -397.560 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.011 local terms energy: -164.492042 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -50.547 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: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -538.653895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.653895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.653895 (E_RNA) where: Base-Base interactions energy: -384.122 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.200 local terms energy: -154.331541 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -537.313906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.313906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.313906 (E_RNA) where: Base-Base interactions energy: -383.580 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.010 local terms energy: -153.724297 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -48.150 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: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -530.465552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.465552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.465552 (E_RNA) where: Base-Base interactions energy: -382.797 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.012 local terms energy: -148.834532 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -524.067963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.067963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.067963 (E_RNA) where: Base-Base interactions energy: -382.717 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.003 local terms energy: -141.348229 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -507.076586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.076586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.076586 (E_RNA) where: Base-Base interactions energy: -375.405 where: short stacking energy: -148.429 Base-Backbone interact. energy: -0.127 local terms energy: -131.544718 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -44.154 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: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -491.277875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.277875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.277875 (E_RNA) where: Base-Base interactions energy: -347.727 where: short stacking energy: -140.060 Base-Backbone interact. energy: -0.211 local terms energy: -143.483992 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -139.559524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.559524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.559524 (E_RNA) where: Base-Base interactions energy: -51.844 where: short stacking energy: -31.044 Base-Backbone interact. energy: -0.401 local terms energy: -87.314609 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: 2.084 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -124.715296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.715296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.715296 (E_RNA) where: Base-Base interactions energy: -37.692 where: short stacking energy: -32.984 Base-Backbone interact. energy: -0.768 local terms energy: -86.255636 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -19.519 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -560.610679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.610679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.610679 (E_RNA) where: Base-Base interactions energy: -396.305 where: short stacking energy: -158.890 Base-Backbone interact. energy: -1.077 local terms energy: -163.228751 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -561.663249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.663249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.663249 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.858 local terms energy: -158.746325 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.605 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: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -552.442574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.442574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.442574 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.002 local terms energy: -153.211180 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -542.066401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.066401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.066401 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.000 local terms energy: -154.471773 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -532.332247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.332247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.332247 (E_RNA) where: Base-Base interactions energy: -390.288 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.312 local terms energy: -141.732472 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -517.287927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.287927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.287927 (E_RNA) where: Base-Base interactions energy: -374.880 where: short stacking energy: -148.250 Base-Backbone interact. energy: -0.575 local terms energy: -141.832029 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -526.628697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.628697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.628697 (E_RNA) where: Base-Base interactions energy: -366.480 where: short stacking energy: -140.648 Base-Backbone interact. energy: -0.065 local terms energy: -160.083181 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -49.274 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: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -500.458164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.458164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.458164 (E_RNA) where: Base-Base interactions energy: -360.501 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.357 local terms energy: -139.600023 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -125.557331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.557331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.557331 (E_RNA) where: Base-Base interactions energy: -41.931 where: short stacking energy: -37.151 Base-Backbone interact. energy: 1.251 local terms energy: -84.877571 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -0.500 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: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -131.410385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.410385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.410385 (E_RNA) where: Base-Base interactions energy: -46.942 where: short stacking energy: -32.588 Base-Backbone interact. energy: -0.493 local terms energy: -84.382473 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -12.270 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: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -562.171686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.171686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.171686 (E_RNA) where: Base-Base interactions energy: -403.647 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.088 local terms energy: -158.626348 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -559.148078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.148078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.148078 (E_RNA) where: Base-Base interactions energy: -401.288 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.010 local terms energy: -157.849144 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.780 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: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -555.188286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.188286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.188286 (E_RNA) where: Base-Base interactions energy: -409.805 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.001 local terms energy: -145.382128 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -532.423172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.423172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.423172 (E_RNA) where: Base-Base interactions energy: -385.962 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.003 local terms energy: -146.457701 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -522.440007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.440007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.440007 (E_RNA) where: Base-Base interactions energy: -376.687 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.023 local terms energy: -149.151738 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -516.063918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.063918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.063918 (E_RNA) where: Base-Base interactions energy: -376.201 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.003 local terms energy: -139.859841 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -47.083 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: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -527.414496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.414496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.414496 (E_RNA) where: Base-Base interactions energy: -372.819 where: short stacking energy: -145.542 Base-Backbone interact. energy: 1.654 local terms energy: -156.301294 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -497.123655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.123655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.123655 (E_RNA) where: Base-Base interactions energy: -370.108 where: short stacking energy: -135.486 Base-Backbone interact. energy: -0.696 local terms energy: -126.319673 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -43.775 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: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -155.678136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.678136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.678136 (E_RNA) where: Base-Base interactions energy: -73.543 where: short stacking energy: -47.169 Base-Backbone interact. energy: -0.863 local terms energy: -81.272994 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -7.619 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -146.422130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.422130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.422130 (E_RNA) where: Base-Base interactions energy: -63.913 where: short stacking energy: -51.683 Base-Backbone interact. energy: 0.994 local terms energy: -83.503308 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -8.561 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -561.839246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.839246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.839246 (E_RNA) where: Base-Base interactions energy: -399.681 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.213 local terms energy: -161.945243 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -45.174 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: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -552.693728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.693728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.693728 (E_RNA) where: Base-Base interactions energy: -392.624 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.152 local terms energy: -160.212158 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -549.829783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.829783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.829783 (E_RNA) where: Base-Base interactions energy: -396.931 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.001 local terms energy: -152.897446 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -534.192277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.192277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.192277 (E_RNA) where: Base-Base interactions energy: -388.465 where: short stacking energy: -146.461 Base-Backbone interact. energy: -0.086 local terms energy: -145.640752 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -47.433 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: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -524.084318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.084318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.084318 (E_RNA) where: Base-Base interactions energy: -386.502 where: short stacking energy: -145.796 Base-Backbone interact. energy: -0.009 local terms energy: -137.573285 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -44.314 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -532.984691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.984691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.984691 (E_RNA) where: Base-Base interactions energy: -392.007 where: short stacking energy: -149.848 Base-Backbone interact. energy: 0.424 local terms energy: -142.162157 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -516.991248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.991248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.991248 (E_RNA) where: Base-Base interactions energy: -366.686 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.151 local terms energy: -150.625998 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -493.791139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.791139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.791139 (E_RNA) where: Base-Base interactions energy: -360.642 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.411 local terms energy: -132.904444 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -155.356061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.356061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.356061 (E_RNA) where: Base-Base interactions energy: -63.511 where: short stacking energy: -53.911 Base-Backbone interact. energy: 1.287 local terms energy: -93.132623 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -3.176 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: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -127.979462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.979462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.979462 (E_RNA) where: Base-Base interactions energy: -46.475 where: short stacking energy: -31.115 Base-Backbone interact. energy: -0.447 local terms energy: -81.057709 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: 2.442 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: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -570.722693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.722693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.722693 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.000 local terms energy: -162.842546 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -48.194 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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -558.258654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.258654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.258654 (E_RNA) where: Base-Base interactions energy: -404.065 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.122 local terms energy: -155.315579 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.557 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: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -539.595018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.595018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.595018 (E_RNA) where: Base-Base interactions energy: -379.701 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.002 local terms energy: -159.891337 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -50.425 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: 205 Temperature: 1.050000 Total energy: -543.661139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.661139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.661139 (E_RNA) where: Base-Base interactions energy: -391.619 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.009 local terms energy: -152.032283 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -537.434660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.434660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.434660 (E_RNA) where: Base-Base interactions energy: -388.770 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.220 local terms energy: -148.445282 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -518.676816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.676816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.676816 (E_RNA) where: Base-Base interactions energy: -367.111 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.080 local terms energy: -152.491779 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -520.049798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.049798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.049798 (E_RNA) where: Base-Base interactions energy: -370.546 where: short stacking energy: -138.157 Base-Backbone interact. energy: -0.892 local terms energy: -148.611639 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -46.057 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: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -505.191689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.191689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.191689 (E_RNA) where: Base-Base interactions energy: -364.890 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.076 local terms energy: -140.225333 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -47.497 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: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -150.176616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.176616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.176616 (E_RNA) where: Base-Base interactions energy: -64.076 where: short stacking energy: -41.295 Base-Backbone interact. energy: 1.151 local terms energy: -87.251406 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -0.227 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: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -160.549243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.549243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.549243 (E_RNA) where: Base-Base interactions energy: -70.115 where: short stacking energy: -36.897 Base-Backbone interact. energy: 0.670 local terms energy: -92.319925 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -10.580 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: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -560.259478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.259478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.259478 (E_RNA) where: Base-Base interactions energy: -394.478 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.001 local terms energy: -165.781195 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -48.466 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: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -563.578324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.578324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.578324 (E_RNA) where: Base-Base interactions energy: -398.879 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.012 local terms energy: -164.688089 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -48.881 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: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -549.675435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.675435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.675435 (E_RNA) where: Base-Base interactions energy: -391.774 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.244 local terms energy: -157.656991 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -48.711 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -537.081433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.081433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.081433 (E_RNA) where: Base-Base interactions energy: -383.597 where: short stacking energy: -140.621 Base-Backbone interact. energy: -0.026 local terms energy: -153.458099 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -45.983 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: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -536.003633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.003633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.003633 (E_RNA) where: Base-Base interactions energy: -389.200 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.538 local terms energy: -147.060142 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -536.256515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.256515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.256515 (E_RNA) where: Base-Base interactions energy: -382.112 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.240 local terms energy: -153.904254 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -510.278411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.278411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.278411 (E_RNA) where: Base-Base interactions energy: -365.868 where: short stacking energy: -138.584 Base-Backbone interact. energy: -1.527 local terms energy: -142.882940 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -501.975127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.975127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.975127 (E_RNA) where: Base-Base interactions energy: -367.420 where: short stacking energy: -136.979 Base-Backbone interact. energy: -0.169 local terms energy: -134.386183 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -44.005 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: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -177.792218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.792218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.792218 (E_RNA) where: Base-Base interactions energy: -94.719 where: short stacking energy: -50.695 Base-Backbone interact. energy: 2.295 local terms energy: -85.368324 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -7.554 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: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -126.261928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.261928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.261928 (E_RNA) where: Base-Base interactions energy: -48.325 where: short stacking energy: -37.102 Base-Backbone interact. energy: 2.426 local terms energy: -82.593518 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -572.717368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.717368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.717368 (E_RNA) where: Base-Base interactions energy: -407.479 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.109 local terms energy: -165.129347 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -47.548 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: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -560.060651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.060651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.060651 (E_RNA) where: Base-Base interactions energy: -402.670 where: short stacking energy: -155.530 Base-Backbone interact. energy: -0.578 local terms energy: -156.813118 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -560.651212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.651212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651212 (E_RNA) where: Base-Base interactions energy: -396.493 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.123 local terms energy: -164.034569 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -546.691354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.691354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.691354 (E_RNA) where: Base-Base interactions energy: -392.852 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.280 local terms energy: -153.559598 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -547.877326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.877326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.877326 (E_RNA) where: Base-Base interactions energy: -401.676 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.091 local terms energy: -146.111007 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -528.685760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.685760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.685760 (E_RNA) where: Base-Base interactions energy: -394.112 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.261 local terms energy: -134.312944 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -46.437 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: 207 Temperature: 1.200000 Total energy: -505.323370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.323370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.323370 (E_RNA) where: Base-Base interactions energy: -372.186 where: short stacking energy: -144.236 Base-Backbone interact. energy: -0.046 local terms energy: -133.927496 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -507.385445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.385445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.385445 (E_RNA) where: Base-Base interactions energy: -371.168 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.069 local terms energy: -136.424811 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -139.006669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.006669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.006669 (E_RNA) where: Base-Base interactions energy: -59.450 where: short stacking energy: -52.651 Base-Backbone interact. energy: 0.514 local terms energy: -80.070325 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -0.144 tors. eta vs tors. theta energy: -4.760 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: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -124.300717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.300717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.300717 (E_RNA) where: Base-Base interactions energy: -40.650 where: short stacking energy: -27.423 Base-Backbone interact. energy: 0.606 local terms energy: -86.687363 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: 2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -571.224276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.224276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.224276 (E_RNA) where: Base-Base interactions energy: -409.135 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.001 local terms energy: -162.087928 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.263 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: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -557.224570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.224570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224570 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.328 local terms energy: -154.311664 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -49.436 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: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -565.515597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.515597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.515597 (E_RNA) where: Base-Base interactions energy: -401.387 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.001 local terms energy: -164.128358 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -49.140 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: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -542.141690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.141690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.141690 (E_RNA) where: Base-Base interactions energy: -388.385 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.068 local terms energy: -153.688589 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -42.153 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: 208 Temperature: 1.100000 Total energy: -540.351128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.351128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.351128 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.222 local terms energy: -142.547167 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -531.158950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.158950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.158950 (E_RNA) where: Base-Base interactions energy: -382.226 where: short stacking energy: -146.227 Base-Backbone interact. energy: -0.001 local terms energy: -148.931795 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -512.439544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.439544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.439544 (E_RNA) where: Base-Base interactions energy: -364.042 where: short stacking energy: -139.809 Base-Backbone interact. energy: -0.159 local terms energy: -148.287894 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -490.761937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.761937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.761937 (E_RNA) where: Base-Base interactions energy: -355.974 where: short stacking energy: -131.464 Base-Backbone interact. energy: 2.265 local terms energy: -137.053157 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -134.399469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.399469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.399469 (E_RNA) where: Base-Base interactions energy: -43.723 where: short stacking energy: -33.714 Base-Backbone interact. energy: 0.020 local terms energy: -90.696991 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: 1.913 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: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -125.248695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.248695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.248695 (E_RNA) where: Base-Base interactions energy: -55.917 where: short stacking energy: -40.207 Base-Backbone interact. energy: 0.078 local terms energy: -69.409857 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: 4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -569.159913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.159913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.159913 (E_RNA) where: Base-Base interactions energy: -403.532 where: short stacking energy: -157.819 Base-Backbone interact. energy: 1.339 local terms energy: -166.967400 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.835 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: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -560.858123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.858123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.858123 (E_RNA) where: Base-Base interactions energy: -406.346 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.001 local terms energy: -154.510729 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.338 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: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -553.805794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.805794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.805794 (E_RNA) where: Base-Base interactions energy: -397.857 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.042 local terms energy: -155.907143 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -545.189033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.189033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.189033 (E_RNA) where: Base-Base interactions energy: -389.544 where: short stacking energy: -142.278 Base-Backbone interact. energy: -0.077 local terms energy: -155.567557 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -46.126 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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -534.071006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.071006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.071006 (E_RNA) where: Base-Base interactions energy: -378.741 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.076 local terms energy: -155.253906 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -43.664 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: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -530.580426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.580426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.580426 (E_RNA) where: Base-Base interactions energy: -390.927 where: short stacking energy: -146.749 Base-Backbone interact. energy: -0.181 local terms energy: -139.471904 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -516.875384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.875384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.875384 (E_RNA) where: Base-Base interactions energy: -382.159 where: short stacking energy: -140.316 Base-Backbone interact. energy: 0.561 local terms energy: -135.277254 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -43.418 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: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -488.662276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.662276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662276 (E_RNA) where: Base-Base interactions energy: -349.778 where: short stacking energy: -133.926 Base-Backbone interact. energy: -0.223 local terms energy: -138.661268 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -38.952 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: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -158.270893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.270893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.270893 (E_RNA) where: Base-Base interactions energy: -63.193 where: short stacking energy: -40.852 Base-Backbone interact. energy: -0.290 local terms energy: -94.788044 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -7.128 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: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -117.730291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.730291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.730291 (E_RNA) where: Base-Base interactions energy: -37.952 where: short stacking energy: -37.304 Base-Backbone interact. energy: 0.588 local terms energy: -80.366548 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: 2.981 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -559.465488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.465488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.465488 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.204 local terms energy: -158.513152 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -48.595 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: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -558.752275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.752275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.752275 (E_RNA) where: Base-Base interactions energy: -404.234 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.245 local terms energy: -154.272926 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -45.511 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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -546.221699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.221699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.221699 (E_RNA) where: Base-Base interactions energy: -395.029 where: short stacking energy: -147.470 Base-Backbone interact. energy: -0.008 local terms energy: -151.183896 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -553.461323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.461323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.461323 (E_RNA) where: Base-Base interactions energy: -396.533 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.012 local terms energy: -156.916517 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -50.076 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -517.772983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.772983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.772983 (E_RNA) where: Base-Base interactions energy: -374.710 where: short stacking energy: -146.803 Base-Backbone interact. energy: 0.939 local terms energy: -144.001947 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -532.433781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.433781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.433781 (E_RNA) where: Base-Base interactions energy: -379.346 where: short stacking energy: -148.373 Base-Backbone interact. energy: -0.052 local terms energy: -153.035660 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -46.350 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: 210 Temperature: 1.200000 Total energy: -518.659343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.659343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.659343 (E_RNA) where: Base-Base interactions energy: -364.438 where: short stacking energy: -143.053 Base-Backbone interact. energy: -0.010 local terms energy: -154.210836 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -47.108 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: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -509.211889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.211889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.211889 (E_RNA) where: Base-Base interactions energy: -375.714 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.078 local terms energy: -133.420531 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -41.005 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: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -156.046796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.046796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.046796 (E_RNA) where: Base-Base interactions energy: -67.855 where: short stacking energy: -35.683 Base-Backbone interact. energy: -0.904 local terms energy: -87.288097 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -4.618 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -127.260716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.260716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.260716 (E_RNA) where: Base-Base interactions energy: -39.486 where: short stacking energy: -34.161 Base-Backbone interact. energy: -1.739 local terms energy: -86.035828 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -556.495376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.495376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.495376 (E_RNA) where: Base-Base interactions energy: -399.274 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.124 local terms energy: -157.097024 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -560.414865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.414865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.414865 (E_RNA) where: Base-Base interactions energy: -403.945 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.000 local terms energy: -156.469615 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -555.616518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.616518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.616518 (E_RNA) where: Base-Base interactions energy: -399.265 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.001 local terms energy: -156.350122 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -51.025 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: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -533.790084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.790084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.790084 (E_RNA) where: Base-Base interactions energy: -386.414 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.297 local terms energy: -147.079546 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -541.366999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.366999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.366999 (E_RNA) where: Base-Base interactions energy: -391.984 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.008 local terms energy: -149.407004 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -517.058258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.058258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.058258 (E_RNA) where: Base-Base interactions energy: -374.572 where: short stacking energy: -141.188 Base-Backbone interact. energy: -0.091 local terms energy: -142.394994 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -42.614 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: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -503.370634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.370634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.370634 (E_RNA) where: Base-Base interactions energy: -359.679 where: short stacking energy: -135.914 Base-Backbone interact. energy: -0.123 local terms energy: -143.569079 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -44.235 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: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -508.417936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.417936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.417936 (E_RNA) where: Base-Base interactions energy: -365.754 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.659 local terms energy: -142.004579 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -48.625 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: 211 Temperature: 1.300000 Total energy: -138.944322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.944322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.944322 (E_RNA) where: Base-Base interactions energy: -49.914 where: short stacking energy: -38.520 Base-Backbone interact. energy: -1.113 local terms energy: -87.916592 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -3.154 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: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -126.208828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.208828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.208828 (E_RNA) where: Base-Base interactions energy: -51.255 where: short stacking energy: -42.504 Base-Backbone interact. energy: -0.712 local terms energy: -74.241119 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -3.017 tors. eta vs tors. theta energy: 2.415 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: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -558.976234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.976234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.976234 (E_RNA) where: Base-Base interactions energy: -399.925 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.825 local terms energy: -158.225832 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -559.258814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.258814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.258814 (E_RNA) where: Base-Base interactions energy: -402.735 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.006 local terms energy: -156.518092 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -550.947017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.947017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.947017 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.002 local terms energy: -159.608018 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.241 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -537.769588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.769588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.769588 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.001 local terms energy: -152.540228 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -537.369143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.369143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.369143 (E_RNA) where: Base-Base interactions energy: -386.413 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.001 local terms energy: -150.955002 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -518.096065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.096065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.096065 (E_RNA) where: Base-Base interactions energy: -369.601 where: short stacking energy: -148.410 Base-Backbone interact. energy: -0.671 local terms energy: -147.824096 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -522.068026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.068026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.068026 (E_RNA) where: Base-Base interactions energy: -375.466 where: short stacking energy: -148.389 Base-Backbone interact. energy: -0.529 local terms energy: -146.073094 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -47.505 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: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -493.180881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.180881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.180881 (E_RNA) where: Base-Base interactions energy: -348.329 where: short stacking energy: -135.326 Base-Backbone interact. energy: -0.011 local terms energy: -144.840817 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -44.100 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: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -137.928878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.928878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.928878 (E_RNA) where: Base-Base interactions energy: -46.070 where: short stacking energy: -43.591 Base-Backbone interact. energy: 0.281 local terms energy: -92.139580 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -17.717 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -123.988062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.988062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.988062 (E_RNA) where: Base-Base interactions energy: -44.745 where: short stacking energy: -27.540 Base-Backbone interact. energy: -0.606 local terms energy: -78.637207 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -0.690 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: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -567.975202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.975202 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.000 local terms energy: -163.312648 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -550.333480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.333480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.333480 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.092 local terms energy: -154.219321 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -549.275455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.275455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.275455 (E_RNA) where: Base-Base interactions energy: -394.161 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.211 local terms energy: -156.014336 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -48.140 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: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -551.585333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.585333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.585333 (E_RNA) where: Base-Base interactions energy: -393.010 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.007 local terms energy: -158.568488 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -528.899701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.899701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.899701 (E_RNA) where: Base-Base interactions energy: -381.976 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.012 local terms energy: -146.911726 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -519.132233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.132233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.132233 (E_RNA) where: Base-Base interactions energy: -380.984 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.004 local terms energy: -138.143996 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -44.230 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -527.138427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.138427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.138427 (E_RNA) where: Base-Base interactions energy: -383.095 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.785 local terms energy: -143.258320 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -512.112960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.112960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.112960 (E_RNA) where: Base-Base interactions energy: -368.233 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.245 local terms energy: -143.635182 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -47.119 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: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -120.947530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.947530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.947530 (E_RNA) where: Base-Base interactions energy: -35.894 where: short stacking energy: -34.226 Base-Backbone interact. energy: -0.530 local terms energy: -84.523351 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: 4.176 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: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -142.209394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.209394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.209394 (E_RNA) where: Base-Base interactions energy: -49.336 where: short stacking energy: -40.784 Base-Backbone interact. energy: -0.134 local terms energy: -93.079591 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -566.841478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.841478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841478 (E_RNA) where: Base-Base interactions energy: -401.548 where: short stacking energy: -155.362 Base-Backbone interact. energy: -0.003 local terms energy: -165.290812 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -47.995 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: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -564.440017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.440017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.440017 (E_RNA) where: Base-Base interactions energy: -403.571 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.384 local terms energy: -160.485316 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -48.877 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: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -554.084327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.084327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.084327 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -154.472 Base-Backbone interact. energy: 0.839 local terms energy: -158.518826 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -47.390 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: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -539.416784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.416784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.416784 (E_RNA) where: Base-Base interactions energy: -391.098 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.290 local terms energy: -148.028662 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -44.536 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: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -541.045894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.045894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.045894 (E_RNA) where: Base-Base interactions energy: -387.772 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.047 local terms energy: -153.227420 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -45.010 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -521.707658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.707658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.707658 (E_RNA) where: Base-Base interactions energy: -366.601 where: short stacking energy: -143.114 Base-Backbone interact. energy: -0.242 local terms energy: -154.864782 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -524.864177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.864177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.864177 (E_RNA) where: Base-Base interactions energy: -381.331 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.000 local terms energy: -144.062733 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -504.655262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.655262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.655262 (E_RNA) where: Base-Base interactions energy: -367.098 where: short stacking energy: -133.942 Base-Backbone interact. energy: -0.006 local terms energy: -137.550826 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -43.485 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: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -125.597115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.597115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.597115 (E_RNA) where: Base-Base interactions energy: -47.479 where: short stacking energy: -47.245 Base-Backbone interact. energy: 1.609 local terms energy: -80.265854 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -130.932270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.932270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.932270 (E_RNA) where: Base-Base interactions energy: -35.917 where: short stacking energy: -30.422 Base-Backbone interact. energy: -0.117 local terms energy: -94.897822 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -566.641740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.641740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.641740 (E_RNA) where: Base-Base interactions energy: -406.905 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.418 local terms energy: -159.318492 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -556.939643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.939643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.939643 (E_RNA) where: Base-Base interactions energy: -400.366 where: short stacking energy: -155.198 Base-Backbone interact. energy: -1.101 local terms energy: -155.472826 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.451 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: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -551.258660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.258660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.258660 (E_RNA) where: Base-Base interactions energy: -391.504 where: short stacking energy: -151.357 Base-Backbone interact. energy: 1.228 local terms energy: -160.982610 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -44.128 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: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -548.814869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.814869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.814869 (E_RNA) where: Base-Base interactions energy: -390.725 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.085 local terms energy: -158.005406 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -530.536984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.536984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.536984 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -147.660 Base-Backbone interact. energy: -0.001 local terms energy: -137.120470 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -526.090843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.090843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.090843 (E_RNA) where: Base-Base interactions energy: -387.015 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.004 local terms energy: -139.072008 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -48.116 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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -500.935811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.935811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.935811 (E_RNA) where: Base-Base interactions energy: -360.808 where: short stacking energy: -132.099 Base-Backbone interact. energy: -0.344 local terms energy: -139.784091 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -40.933 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -461.301764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.301764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301764 (E_RNA) where: Base-Base interactions energy: -344.563 where: short stacking energy: -128.106 Base-Backbone interact. energy: -0.029 local terms energy: -116.709510 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -35.486 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: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -138.698586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.698586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.698586 (E_RNA) where: Base-Base interactions energy: -61.218 where: short stacking energy: -31.098 Base-Backbone interact. energy: -0.363 local terms energy: -77.118191 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -7.566 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: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -134.128086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.128086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.128086 (E_RNA) where: Base-Base interactions energy: -52.765 where: short stacking energy: -32.152 Base-Backbone interact. energy: -0.733 local terms energy: -80.629408 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: 3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -564.993304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.993304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.993304 (E_RNA) where: Base-Base interactions energy: -399.589 where: short stacking energy: -154.512 Base-Backbone interact. energy: -0.741 local terms energy: -164.663183 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -562.591542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.591542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.591542 (E_RNA) where: Base-Base interactions energy: -400.401 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.240 local terms energy: -163.269327 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -541.456010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.456010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.456010 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.004 local terms energy: -144.714956 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -561.368625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.368625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.368625 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -153.742 Base-Backbone interact. energy: -0.002 local terms energy: -164.249621 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -537.171553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.171553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.171553 (E_RNA) where: Base-Base interactions energy: -391.410 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.003 local terms energy: -145.758326 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -527.664919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.664919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.664919 (E_RNA) where: Base-Base interactions energy: -381.214 where: short stacking energy: -144.727 Base-Backbone interact. energy: -0.166 local terms energy: -147.372906 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -514.826231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.826231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.826231 (E_RNA) where: Base-Base interactions energy: -366.741 where: short stacking energy: -145.513 Base-Backbone interact. energy: -0.042 local terms energy: -148.043751 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -45.308 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: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -501.649265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.649265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.649265 (E_RNA) where: Base-Base interactions energy: -358.732 where: short stacking energy: -144.026 Base-Backbone interact. energy: -0.011 local terms energy: -142.906863 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -167.975993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.975993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.975993 (E_RNA) where: Base-Base interactions energy: -88.834 where: short stacking energy: -55.231 Base-Backbone interact. energy: -0.660 local terms energy: -78.481804 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -3.018 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: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -135.863844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.863844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.863844 (E_RNA) where: Base-Base interactions energy: -47.142 where: short stacking energy: -32.254 Base-Backbone interact. energy: -0.227 local terms energy: -89.939439 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: 4.885 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -569.234242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.234242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.234242 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.575 local terms energy: -163.442105 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -548.487193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.487193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.487193 (E_RNA) where: Base-Base interactions energy: -404.073 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.006 local terms energy: -144.408860 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -44.082 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: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -557.218618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.218618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.218618 (E_RNA) where: Base-Base interactions energy: -395.763 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.295 local terms energy: -161.928207 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -533.980973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.980973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.980973 (E_RNA) where: Base-Base interactions energy: -382.289 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.334 local terms energy: -152.428760 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -527.369808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.369808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.369808 (E_RNA) where: Base-Base interactions energy: -373.269 where: short stacking energy: -151.805 Base-Backbone interact. energy: -0.033 local terms energy: -154.068150 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -541.445980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.445980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.445980 (E_RNA) where: Base-Base interactions energy: -386.487 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.002 local terms energy: -155.665732 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -505.626577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.626577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.626577 (E_RNA) where: Base-Base interactions energy: -360.878 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.021 local terms energy: -144.727496 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -504.418195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.418195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.418195 (E_RNA) where: Base-Base interactions energy: -365.582 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.002 local terms energy: -138.834501 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -44.789 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: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -123.952061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.952061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.952061 (E_RNA) where: Base-Base interactions energy: -46.276 where: short stacking energy: -44.396 Base-Backbone interact. energy: -0.465 local terms energy: -77.211059 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -0.223 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: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -127.936615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.936615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.936615 (E_RNA) where: Base-Base interactions energy: -50.450 where: short stacking energy: -52.605 Base-Backbone interact. energy: -0.895 local terms energy: -76.592494 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -4.728 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: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -561.054281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.054281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.054281 (E_RNA) where: Base-Base interactions energy: -402.679 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.020 local terms energy: -158.355347 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -46.844 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: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -550.592757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.592757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.592757 (E_RNA) where: Base-Base interactions energy: -391.604 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.016 local terms energy: -159.623645 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -558.711116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.711116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.711116 (E_RNA) where: Base-Base interactions energy: -397.574 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.000 local terms energy: -161.137288 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -549.155670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.155670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.155670 (E_RNA) where: Base-Base interactions energy: -392.559 where: short stacking energy: -154.550 Base-Backbone interact. energy: 1.204 local terms energy: -157.800852 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -541.167374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.167374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.167374 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.209 local terms energy: -160.290415 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -522.997268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.997268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.997268 (E_RNA) where: Base-Base interactions energy: -375.778 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.671 local terms energy: -146.547847 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -43.958 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: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -532.260017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.260017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.260017 (E_RNA) where: Base-Base interactions energy: -382.907 where: short stacking energy: -147.326 Base-Backbone interact. energy: -0.040 local terms energy: -149.312421 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.455 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -493.687106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.687106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.687106 (E_RNA) where: Base-Base interactions energy: -354.059 where: short stacking energy: -138.990 Base-Backbone interact. energy: -0.005 local terms energy: -141.210534 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -163.325202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.325202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.325202 (E_RNA) where: Base-Base interactions energy: -63.440 where: short stacking energy: -60.331 Base-Backbone interact. energy: -1.102 local terms energy: -98.968354 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -127.598929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.598929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.598929 (E_RNA) where: Base-Base interactions energy: -33.605 where: short stacking energy: -25.481 Base-Backbone interact. energy: -1.558 local terms energy: -92.435812 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -0.977 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: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -573.486749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.486749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.486749 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.029 local terms energy: -162.246612 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -49.957 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: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -564.161476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.161476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.161476 (E_RNA) where: Base-Base interactions energy: -411.744 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.003 local terms energy: -152.414488 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -49.173 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: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -552.479546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.479546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.479546 (E_RNA) where: Base-Base interactions energy: -400.171 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.130 local terms energy: -152.178762 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -47.968 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: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -542.085067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.085067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.085067 (E_RNA) where: Base-Base interactions energy: -388.514 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.001 local terms energy: -153.570286 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -48.593 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: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -531.724421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.724421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.724421 (E_RNA) where: Base-Base interactions energy: -391.024 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.075 local terms energy: -140.624933 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -518.107789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.107789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.107789 (E_RNA) where: Base-Base interactions energy: -370.442 where: short stacking energy: -144.229 Base-Backbone interact. energy: -0.000 local terms energy: -147.665635 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -520.014121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.014121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.014121 (E_RNA) where: Base-Base interactions energy: -367.260 where: short stacking energy: -141.855 Base-Backbone interact. energy: -0.012 local terms energy: -152.741946 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -462.735009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.735009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.735009 (E_RNA) where: Base-Base interactions energy: -333.532 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.083 local terms energy: -129.120348 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -39.828 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: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -161.697201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.697201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.697201 (E_RNA) where: Base-Base interactions energy: -85.618 where: short stacking energy: -47.323 Base-Backbone interact. energy: 1.411 local terms energy: -77.490330 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -0.526 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: 219 Temperature: 1.350000 Total energy: -129.865087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.865087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.865087 (E_RNA) where: Base-Base interactions energy: -50.944 where: short stacking energy: -41.768 Base-Backbone interact. energy: -0.806 local terms energy: -78.114620 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: 1.132 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: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -573.037532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.037532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.037532 (E_RNA) where: Base-Base interactions energy: -405.696 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.003 local terms energy: -167.338670 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -52.151 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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -568.695100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.695100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.695100 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.626 local terms energy: -166.001867 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -551.561640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.561640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.561640 (E_RNA) where: Base-Base interactions energy: -392.790 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.577 local terms energy: -158.194717 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -545.318470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.318470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.318470 (E_RNA) where: Base-Base interactions energy: -393.118 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.123 local terms energy: -152.136503 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -520.312304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.312304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.312304 (E_RNA) where: Base-Base interactions energy: -381.811 where: short stacking energy: -148.215 Base-Backbone interact. energy: -0.049 local terms energy: -138.452580 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -508.116637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.116637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.116637 (E_RNA) where: Base-Base interactions energy: -373.210 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.319 local terms energy: -134.587920 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -509.327539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.327539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.327539 (E_RNA) where: Base-Base interactions energy: -372.840 where: short stacking energy: -143.047 Base-Backbone interact. energy: 0.815 local terms energy: -137.302610 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -514.342874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.342874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.342874 (E_RNA) where: Base-Base interactions energy: -370.781 where: short stacking energy: -135.402 Base-Backbone interact. energy: 0.386 local terms energy: -143.947779 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -43.994 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -125.133461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.133461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.133461 (E_RNA) where: Base-Base interactions energy: -37.422 where: short stacking energy: -28.842 Base-Backbone interact. energy: -0.401 local terms energy: -87.310845 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: 5.841 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: 220 Temperature: 1.350000 Total energy: -126.309164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.309164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.309164 (E_RNA) where: Base-Base interactions energy: -45.890 where: short stacking energy: -35.087 Base-Backbone interact. energy: -0.375 local terms energy: -80.043876 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: 1.088 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: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -568.827919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.827919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.827919 (E_RNA) where: Base-Base interactions energy: -403.654 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.010 local terms energy: -165.163330 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -48.779 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: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -545.106132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.106132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.106132 (E_RNA) where: Base-Base interactions energy: -393.805 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.016 local terms energy: -151.622558 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -545.574482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.574482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.574482 (E_RNA) where: Base-Base interactions energy: -396.319 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.012 local terms energy: -150.001366 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -534.257056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.257056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.257056 (E_RNA) where: Base-Base interactions energy: -381.658 where: short stacking energy: -149.571 Base-Backbone interact. energy: -0.243 local terms energy: -152.356062 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -527.983482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.983482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.983482 (E_RNA) where: Base-Base interactions energy: -385.247 where: short stacking energy: -147.769 Base-Backbone interact. energy: -0.091 local terms energy: -142.645452 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -42.379 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: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -527.884237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.884237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.884237 (E_RNA) where: Base-Base interactions energy: -388.469 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.240 local terms energy: -139.618630 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -500.794362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.794362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.794362 (E_RNA) where: Base-Base interactions energy: -359.628 where: short stacking energy: -137.524 Base-Backbone interact. energy: -0.883 local terms energy: -140.283155 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -40.336 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: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -512.572923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.572923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.572923 (E_RNA) where: Base-Base interactions energy: -373.490 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.054 local terms energy: -139.028131 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -45.282 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: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -130.249786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.249786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.249786 (E_RNA) where: Base-Base interactions energy: -54.304 where: short stacking energy: -40.458 Base-Backbone interact. energy: -0.231 local terms energy: -77.320788 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: 1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -125.787442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.787442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.787442 (E_RNA) where: Base-Base interactions energy: -45.596 where: short stacking energy: -30.132 Base-Backbone interact. energy: -0.666 local terms energy: -79.525915 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: 7.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -557.544180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.544180 (E_RNA) where: Base-Base interactions energy: -398.704 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.004 local terms energy: -158.836510 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -553.237463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.237463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.237463 (E_RNA) where: Base-Base interactions energy: -398.039 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.001 local terms energy: -155.197318 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -47.349 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: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -548.511450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.511450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.511450 (E_RNA) where: Base-Base interactions energy: -390.609 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.419 local terms energy: -157.482912 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -536.083829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.083829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.083829 (E_RNA) where: Base-Base interactions energy: -385.051 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.001 local terms energy: -151.032309 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -48.606 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: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -522.820490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.820490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.820490 (E_RNA) where: Base-Base interactions energy: -376.558 where: short stacking energy: -145.803 Base-Backbone interact. energy: -0.005 local terms energy: -148.311406 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -528.052835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.052835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.052835 (E_RNA) where: Base-Base interactions energy: -379.013 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.001 local terms energy: -149.038246 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -510.015110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.015110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.015110 (E_RNA) where: Base-Base interactions energy: -372.535 where: short stacking energy: -148.084 Base-Backbone interact. energy: -0.392 local terms energy: -137.088189 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -42.626 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: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -476.872740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.872740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.872740 (E_RNA) where: Base-Base interactions energy: -335.946 where: short stacking energy: -130.989 Base-Backbone interact. energy: -1.100 local terms energy: -139.827472 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -39.748 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -144.419993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.419993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.419993 (E_RNA) where: Base-Base interactions energy: -52.655 where: short stacking energy: -42.039 Base-Backbone interact. energy: -0.103 local terms energy: -91.662616 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -5.185 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: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -128.599189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.599189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.599189 (E_RNA) where: Base-Base interactions energy: -55.900 where: short stacking energy: -34.768 Base-Backbone interact. energy: -0.358 local terms energy: -72.341212 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: 6.901 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: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -567.929735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.929735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.929735 (E_RNA) where: Base-Base interactions energy: -402.613 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.016 local terms energy: -165.300765 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -564.434836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.434836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434836 (E_RNA) where: Base-Base interactions energy: -401.429 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.024 local terms energy: -162.981728 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -551.082256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.082256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.082256 (E_RNA) where: Base-Base interactions energy: -388.864 where: short stacking energy: -155.463 Base-Backbone interact. energy: -0.034 local terms energy: -162.184868 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -535.329171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.329171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.329171 (E_RNA) where: Base-Base interactions energy: -380.898 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.009 local terms energy: -159.688058 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -538.065246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.065246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.065246 (E_RNA) where: Base-Base interactions energy: -388.189 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.001 local terms energy: -149.875102 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -516.841176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.841176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.841176 (E_RNA) where: Base-Base interactions energy: -364.828 where: short stacking energy: -143.457 Base-Backbone interact. energy: -0.003 local terms energy: -152.009459 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -46.991 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: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -518.843987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.843987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.843987 (E_RNA) where: Base-Base interactions energy: -367.972 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.524 local terms energy: -150.348581 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -46.112 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: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -505.376580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.376580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.376580 (E_RNA) where: Base-Base interactions energy: -356.014 where: short stacking energy: -139.276 Base-Backbone interact. energy: -0.161 local terms energy: -149.201367 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -44.578 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -173.472385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.472385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.472385 (E_RNA) where: Base-Base interactions energy: -107.828 where: short stacking energy: -67.911 Base-Backbone interact. energy: -0.387 local terms energy: -65.256984 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -2.693 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: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -133.600230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.600230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.600230 (E_RNA) where: Base-Base interactions energy: -36.022 where: short stacking energy: -33.988 Base-Backbone interact. energy: -0.586 local terms energy: -97.089858 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -554.316820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.316820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.316820 (E_RNA) where: Base-Base interactions energy: -396.589 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.004 local terms energy: -158.367616 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -555.573171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.573171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.573171 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.004 local terms energy: -154.453730 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -558.926937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.926937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.926937 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.094 local terms energy: -159.536789 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -48.338 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: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -543.460384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.460384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.460384 (E_RNA) where: Base-Base interactions energy: -383.978 where: short stacking energy: -148.991 Base-Backbone interact. energy: -0.332 local terms energy: -159.150944 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -532.747869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.747869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.747869 (E_RNA) where: Base-Base interactions energy: -386.241 where: short stacking energy: -147.309 Base-Backbone interact. energy: 0.409 local terms energy: -146.915399 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -524.045838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.045838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.045838 (E_RNA) where: Base-Base interactions energy: -376.996 where: short stacking energy: -142.299 Base-Backbone interact. energy: 1.053 local terms energy: -148.103052 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -513.198096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.198096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.198096 (E_RNA) where: Base-Base interactions energy: -379.489 where: short stacking energy: -142.078 Base-Backbone interact. energy: -0.033 local terms energy: -133.676103 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -506.278574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.278574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.278574 (E_RNA) where: Base-Base interactions energy: -369.027 where: short stacking energy: -141.100 Base-Backbone interact. energy: -0.647 local terms energy: -136.605027 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -41.453 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: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -237.822995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.822995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.822995 (E_RNA) where: Base-Base interactions energy: -149.441 where: short stacking energy: -65.005 Base-Backbone interact. energy: -1.444 local terms energy: -86.938090 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -3.852 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: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -125.289119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.289119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.289119 (E_RNA) where: Base-Base interactions energy: -52.906 where: short stacking energy: -42.766 Base-Backbone interact. energy: 0.215 local terms energy: -72.683363 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -574.990824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.990824 (E_RNA) where: Base-Base interactions energy: -404.349 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.042 local terms energy: -170.599682 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -552.086994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.086994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.086994 (E_RNA) where: Base-Base interactions energy: -393.014 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.007 local terms energy: -159.066321 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -47.294 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: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -548.309363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.309363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.309363 (E_RNA) where: Base-Base interactions energy: -395.552 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.005 local terms energy: -152.829085 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -544.070492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.070492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.070492 (E_RNA) where: Base-Base interactions energy: -396.520 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.006 local terms energy: -147.544692 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -531.611960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.611960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.611960 (E_RNA) where: Base-Base interactions energy: -382.049 where: short stacking energy: -147.744 Base-Backbone interact. energy: -0.001 local terms energy: -149.561878 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -519.268164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.268164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.268164 (E_RNA) where: Base-Base interactions energy: -382.009 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.050 local terms energy: -137.209049 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -41.809 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: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -516.485443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.485443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.485443 (E_RNA) where: Base-Base interactions energy: -380.229 where: short stacking energy: -150.111 Base-Backbone interact. energy: 0.609 local terms energy: -136.865700 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -48.155 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: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -475.871432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.871432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.871432 (E_RNA) where: Base-Base interactions energy: -339.156 where: short stacking energy: -129.819 Base-Backbone interact. energy: -0.269 local terms energy: -136.446781 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -38.027 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -252.900419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.900419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.900419 (E_RNA) where: Base-Base interactions energy: -160.587 where: short stacking energy: -71.676 Base-Backbone interact. energy: -0.867 local terms energy: -92.104582 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -127.554204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.554204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.554204 (E_RNA) where: Base-Base interactions energy: -47.189 where: short stacking energy: -39.635 Base-Backbone interact. energy: 2.893 local terms energy: -83.258710 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: 0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -566.175319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.175319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.175319 (E_RNA) where: Base-Base interactions energy: -411.379 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.004 local terms energy: -154.792345 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -570.223762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.223762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223762 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.044 local terms energy: -160.577338 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -47.993 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: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -539.275081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.275081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.275081 (E_RNA) where: Base-Base interactions energy: -380.675 where: short stacking energy: -146.468 Base-Backbone interact. energy: -0.132 local terms energy: -158.467832 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -541.791927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.791927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.791927 (E_RNA) where: Base-Base interactions energy: -383.491 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.048 local terms energy: -158.252750 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -46.679 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: 226 Temperature: 1.100000 Total energy: -541.113179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.113179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.113179 (E_RNA) where: Base-Base interactions energy: -391.179 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.124 local terms energy: -150.519248 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -519.311664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.311664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.311664 (E_RNA) where: Base-Base interactions energy: -386.216 where: short stacking energy: -151.151 Base-Backbone interact. energy: 1.116 local terms energy: -134.211538 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -45.576 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: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -517.778226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.778226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.778226 (E_RNA) where: Base-Base interactions energy: -384.732 where: short stacking energy: -148.131 Base-Backbone interact. energy: -0.468 local terms energy: -132.578109 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -477.125203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.125203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.125203 (E_RNA) where: Base-Base interactions energy: -342.469 where: short stacking energy: -137.091 Base-Backbone interact. energy: 0.179 local terms energy: -134.834975 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -39.184 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: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -254.125437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.125437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.125437 (E_RNA) where: Base-Base interactions energy: -147.503 where: short stacking energy: -65.720 Base-Backbone interact. energy: -0.455 local terms energy: -106.167774 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -12.764 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: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -123.354153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.354153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.354153 (E_RNA) where: Base-Base interactions energy: -43.051 where: short stacking energy: -26.268 Base-Backbone interact. energy: 0.763 local terms energy: -81.066328 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: 0.547 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: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -570.537801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.537801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.537801 (E_RNA) where: Base-Base interactions energy: -405.558 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.002 local terms energy: -164.977906 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -553.809920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.809920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.809920 (E_RNA) where: Base-Base interactions energy: -398.028 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.000 local terms energy: -155.781546 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -45.587 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: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -558.631570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.631570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.631570 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.039 local terms energy: -156.454238 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.994 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: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -537.119237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.119237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.119237 (E_RNA) where: Base-Base interactions energy: -382.185 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.331 local terms energy: -154.602926 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -47.452 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: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -541.941786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.941786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.941786 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -149.164 Base-Backbone interact. energy: -0.001 local terms energy: -150.079003 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -45.921 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: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -520.728159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.728159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.728159 (E_RNA) where: Base-Base interactions energy: -367.890 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.070 local terms energy: -152.768632 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -521.462486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.462486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.462486 (E_RNA) where: Base-Base interactions energy: -375.219 where: short stacking energy: -143.957 Base-Backbone interact. energy: -0.005 local terms energy: -146.238301 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -456.462455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.462455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.462455 (E_RNA) where: Base-Base interactions energy: -327.865 where: short stacking energy: -125.367 Base-Backbone interact. energy: -0.069 local terms energy: -128.529180 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -35.401 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: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -262.581797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.581797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.581797 (E_RNA) where: Base-Base interactions energy: -165.937 where: short stacking energy: -71.926 Base-Backbone interact. energy: -1.251 local terms energy: -95.394215 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -9.715 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: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -148.129369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.129369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.129369 (E_RNA) where: Base-Base interactions energy: -60.766 where: short stacking energy: -41.381 Base-Backbone interact. energy: 1.514 local terms energy: -88.877638 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -3.230 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: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -564.590505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.590505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.590505 (E_RNA) where: Base-Base interactions energy: -405.894 where: short stacking energy: -155.278 Base-Backbone interact. energy: -0.125 local terms energy: -158.572113 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -566.777565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.777565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.777565 (E_RNA) where: Base-Base interactions energy: -408.327 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.007 local terms energy: -158.845348 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -545.847230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.847230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.847230 (E_RNA) where: Base-Base interactions energy: -393.429 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.002 local terms energy: -152.415568 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -46.928 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: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -546.792630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.792630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.792630 (E_RNA) where: Base-Base interactions energy: -383.952 where: short stacking energy: -150.254 Base-Backbone interact. energy: -0.091 local terms energy: -162.749355 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -530.900628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.900628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.900628 (E_RNA) where: Base-Base interactions energy: -375.112 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.001 local terms energy: -155.787018 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -46.630 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: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -515.391570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.391570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.391570 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -136.185 Base-Backbone interact. energy: -0.112 local terms energy: -146.893548 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -510.815498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.815498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.815498 (E_RNA) where: Base-Base interactions energy: -364.305 where: short stacking energy: -142.491 Base-Backbone interact. energy: -0.002 local terms energy: -146.508364 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -473.577710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.577710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.577710 (E_RNA) where: Base-Base interactions energy: -339.573 where: short stacking energy: -122.042 Base-Backbone interact. energy: -0.142 local terms energy: -133.862084 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -43.448 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: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -291.085681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.085681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.085681 (E_RNA) where: Base-Base interactions energy: -186.014 where: short stacking energy: -87.075 Base-Backbone interact. energy: 0.122 local terms energy: -106.698180 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -16.656 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: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -118.460330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.460330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.460330 (E_RNA) where: Base-Base interactions energy: -32.368 where: short stacking energy: -20.485 Base-Backbone interact. energy: 0.049 local terms energy: -86.140842 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: 8.191 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: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -555.011931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.011931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.011931 (E_RNA) where: Base-Base interactions energy: -402.937 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.045 local terms energy: -152.029462 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -48.394 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: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -560.684156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.684156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.684156 (E_RNA) where: Base-Base interactions energy: -404.234 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.001 local terms energy: -158.086723 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -539.449142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.449142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.449142 (E_RNA) where: Base-Base interactions energy: -391.082 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.001 local terms energy: -148.366003 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -45.665 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -552.133695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.133695 (E_RNA) where: Base-Base interactions energy: -393.049 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.756 local terms energy: -158.328015 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -52.363 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: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -538.411803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.411803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.411803 (E_RNA) where: Base-Base interactions energy: -379.156 where: short stacking energy: -151.887 Base-Backbone interact. energy: 0.055 local terms energy: -159.310605 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -47.718 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: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -492.568282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.568282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.568282 (E_RNA) where: Base-Base interactions energy: -366.677 where: short stacking energy: -137.109 Base-Backbone interact. energy: -0.091 local terms energy: -125.800893 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -511.469720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.469720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.469720 (E_RNA) where: Base-Base interactions energy: -368.654 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.005 local terms energy: -142.810726 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -44.825 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: 229 Temperature: 1.250000 Total energy: -466.037506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.037506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.037506 (E_RNA) where: Base-Base interactions energy: -338.398 where: short stacking energy: -122.255 Base-Backbone interact. energy: -0.030 local terms energy: -128.397821 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -313.972767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.972767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.972767 (E_RNA) where: Base-Base interactions energy: -207.459 where: short stacking energy: -87.433 Base-Backbone interact. energy: -0.247 local terms energy: -108.736657 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -14.795 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: 2.470 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -128.608685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.608685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.608685 (E_RNA) where: Base-Base interactions energy: -50.762 where: short stacking energy: -27.883 Base-Backbone interact. energy: -0.336 local terms energy: -77.510958 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -13.296 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: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -571.417120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.417120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.417120 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.003 local terms energy: -165.699623 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -545.541652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.541652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.541652 (E_RNA) where: Base-Base interactions energy: -399.420 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.026 local terms energy: -146.095820 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -546.686933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.686933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.686933 (E_RNA) where: Base-Base interactions energy: -394.017 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.001 local terms energy: -152.922065 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -551.583577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.583577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.583577 (E_RNA) where: Base-Base interactions energy: -392.340 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.714 local terms energy: -158.529676 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -46.425 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: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -526.673498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.673498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.673498 (E_RNA) where: Base-Base interactions energy: -373.522 where: short stacking energy: -146.535 Base-Backbone interact. energy: -0.156 local terms energy: -152.995337 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -46.284 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: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -525.473507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.473507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.473507 (E_RNA) where: Base-Base interactions energy: -380.159 where: short stacking energy: -147.282 Base-Backbone interact. energy: 0.569 local terms energy: -145.884293 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -45.715 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: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -499.797395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.797395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.797395 (E_RNA) where: Base-Base interactions energy: -357.654 where: short stacking energy: -141.303 Base-Backbone interact. energy: 0.225 local terms energy: -142.368959 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -43.719 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: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -501.690475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.690475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.690475 (E_RNA) where: Base-Base interactions energy: -363.808 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.005 local terms energy: -137.878065 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -45.242 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: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -394.316640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.316640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.316640 (E_RNA) where: Base-Base interactions energy: -270.888 where: short stacking energy: -108.535 Base-Backbone interact. energy: -0.037 local terms energy: -123.391792 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -31.679 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: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -123.405083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.405083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.405083 (E_RNA) where: Base-Base interactions energy: -46.725 where: short stacking energy: -40.752 Base-Backbone interact. energy: 2.898 local terms energy: -79.578283 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -0.229 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: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -569.419030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.419030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.419030 (E_RNA) where: Base-Base interactions energy: -406.906 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.001 local terms energy: -162.512446 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -51.102 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: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -556.224936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224936 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.007 local terms energy: -162.913214 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -47.713 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: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -544.642071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.642071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.642071 (E_RNA) where: Base-Base interactions energy: -395.666 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.123 local terms energy: -148.853363 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -543.709447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.709447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.709447 (E_RNA) where: Base-Base interactions energy: -387.055 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.184 local terms energy: -156.470717 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -523.665745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.665745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.665745 (E_RNA) where: Base-Base interactions energy: -377.518 where: short stacking energy: -146.042 Base-Backbone interact. energy: -0.006 local terms energy: -146.141690 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -529.837365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.837365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.837365 (E_RNA) where: Base-Base interactions energy: -381.528 where: short stacking energy: -148.993 Base-Backbone interact. energy: -0.008 local terms energy: -148.301389 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -47.641 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: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -509.800229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.800229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.800229 (E_RNA) where: Base-Base interactions energy: -374.169 where: short stacking energy: -143.380 Base-Backbone interact. energy: -0.009 local terms energy: -135.621695 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -497.677727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.677727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.677727 (E_RNA) where: Base-Base interactions energy: -364.209 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.299 local terms energy: -135.110506 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -42.389 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -397.395708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.395708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.395708 (E_RNA) where: Base-Base interactions energy: -279.272 where: short stacking energy: -107.723 Base-Backbone interact. energy: -0.227 local terms energy: -117.896004 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -29.564 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: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -131.785770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.785770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.785770 (E_RNA) where: Base-Base interactions energy: -63.864 where: short stacking energy: -32.107 Base-Backbone interact. energy: -1.010 local terms energy: -66.912436 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: 1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -560.456362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.456362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.456362 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.027 local terms energy: -154.611057 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -45.424 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -549.665553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.665553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.665553 (E_RNA) where: Base-Base interactions energy: -393.823 where: short stacking energy: -151.449 Base-Backbone interact. energy: -0.001 local terms energy: -155.841822 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -548.145101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.145101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.145101 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.051 local terms energy: -156.725680 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -44.914 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: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -534.634548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.634548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.634548 (E_RNA) where: Base-Base interactions energy: -384.601 where: short stacking energy: -149.814 Base-Backbone interact. energy: -0.045 local terms energy: -149.987960 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -48.991 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: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -531.756674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.756674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.756674 (E_RNA) where: Base-Base interactions energy: -379.242 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.091 local terms energy: -152.423287 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -522.372706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.372706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.372706 (E_RNA) where: Base-Base interactions energy: -378.269 where: short stacking energy: -146.638 Base-Backbone interact. energy: -0.025 local terms energy: -144.079112 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -522.351596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.351596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.351596 (E_RNA) where: Base-Base interactions energy: -373.773 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.118 local terms energy: -148.459811 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -46.131 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: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -497.830395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.830395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.830395 (E_RNA) where: Base-Base interactions energy: -380.365 where: short stacking energy: -148.480 Base-Backbone interact. energy: 0.976 local terms energy: -119.991036 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -43.092 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -406.863092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.863092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.863092 (E_RNA) where: Base-Base interactions energy: -278.041 where: short stacking energy: -102.706 Base-Backbone interact. energy: -1.305 local terms energy: -127.517358 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -30.383 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: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -124.352097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.352097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.352097 (E_RNA) where: Base-Base interactions energy: -40.300 where: short stacking energy: -39.089 Base-Backbone interact. energy: -0.378 local terms energy: -83.674022 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -11.811 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: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -559.386878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.386878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.386878 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -153.679 Base-Backbone interact. energy: 0.948 local terms energy: -163.238251 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -46.536 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: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -561.954668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.954668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.954668 (E_RNA) where: Base-Base interactions energy: -401.869 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.000 local terms energy: -160.085736 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -46.736 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: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -551.334327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.334327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.334327 (E_RNA) where: Base-Base interactions energy: -392.992 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.079 local terms energy: -158.263009 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -44.651 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: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -542.645219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.645219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.645219 (E_RNA) where: Base-Base interactions energy: -386.171 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.005 local terms energy: -156.469501 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -531.600864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.600864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.600864 (E_RNA) where: Base-Base interactions energy: -381.085 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.058 local terms energy: -150.457727 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -532.956026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.956026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.956026 (E_RNA) where: Base-Base interactions energy: -382.984 where: short stacking energy: -141.805 Base-Backbone interact. energy: -0.569 local terms energy: -149.403051 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -43.773 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: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -506.684051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.684051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.684051 (E_RNA) where: Base-Base interactions energy: -361.470 where: short stacking energy: -140.262 Base-Backbone interact. energy: -0.025 local terms energy: -145.188251 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -472.425379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.425379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.425379 (E_RNA) where: Base-Base interactions energy: -342.278 where: short stacking energy: -135.755 Base-Backbone interact. energy: -0.013 local terms energy: -130.296465 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -426.157168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.157168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.157168 (E_RNA) where: Base-Base interactions energy: -301.316 where: short stacking energy: -121.202 Base-Backbone interact. energy: -0.016 local terms energy: -124.824888 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -30.481 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: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -127.043349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.043349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.043349 (E_RNA) where: Base-Base interactions energy: -50.432 where: short stacking energy: -34.228 Base-Backbone interact. energy: -0.004 local terms energy: -77.531042 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: 7.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -559.981051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.981051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.981051 (E_RNA) where: Base-Base interactions energy: -395.534 where: short stacking energy: -151.122 Base-Backbone interact. energy: -0.002 local terms energy: -164.445124 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -45.957 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: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -555.510488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.510488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.510488 (E_RNA) where: Base-Base interactions energy: -391.521 where: short stacking energy: -150.711 Base-Backbone interact. energy: -0.001 local terms energy: -163.989215 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -48.331 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: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -551.398556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.398556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.398556 (E_RNA) where: Base-Base interactions energy: -400.141 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.577 local terms energy: -151.139103 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -543.717703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.717703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.717703 (E_RNA) where: Base-Base interactions energy: -386.464 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.000 local terms energy: -157.253570 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -51.547 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: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -527.592843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.592843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.592843 (E_RNA) where: Base-Base interactions energy: -375.497 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.023 local terms energy: -152.851609 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -521.749037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.749037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.749037 (E_RNA) where: Base-Base interactions energy: -380.149 where: short stacking energy: -150.875 Base-Backbone interact. energy: 0.167 local terms energy: -141.767293 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -519.334881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.334881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.334881 (E_RNA) where: Base-Base interactions energy: -373.153 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.316 local terms energy: -145.865423 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -516.690496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.690496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.690496 (E_RNA) where: Base-Base interactions energy: -372.700 where: short stacking energy: -143.376 Base-Backbone interact. energy: -0.042 local terms energy: -143.948743 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -44.840 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: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -459.769067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.769067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.769067 (E_RNA) where: Base-Base interactions energy: -328.339 where: short stacking energy: -120.834 Base-Backbone interact. energy: -0.413 local terms energy: -131.017660 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -39.992 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: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -135.550564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.550564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.550564 (E_RNA) where: Base-Base interactions energy: -46.317 where: short stacking energy: -41.835 Base-Backbone interact. energy: -0.499 local terms energy: -88.733836 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -3.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -566.460016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.460016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.460016 (E_RNA) where: Base-Base interactions energy: -404.242 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.014 local terms energy: -162.203491 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -551.662954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.662954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.662954 (E_RNA) where: Base-Base interactions energy: -402.316 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.086 local terms energy: -149.261163 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -548.970461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.970461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.970461 (E_RNA) where: Base-Base interactions energy: -385.858 where: short stacking energy: -151.799 Base-Backbone interact. energy: -0.043 local terms energy: -163.673597 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -542.890418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.890418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.890418 (E_RNA) where: Base-Base interactions energy: -382.794 where: short stacking energy: -155.503 Base-Backbone interact. energy: -0.005 local terms energy: -160.091376 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -519.437361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.437361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.437361 (E_RNA) where: Base-Base interactions energy: -381.628 where: short stacking energy: -142.057 Base-Backbone interact. energy: -0.015 local terms energy: -137.794135 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -43.872 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: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -526.727933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.727933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.727933 (E_RNA) where: Base-Base interactions energy: -370.379 where: short stacking energy: -141.078 Base-Backbone interact. energy: -0.006 local terms energy: -156.343248 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -46.397 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: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -511.014387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.014387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.014387 (E_RNA) where: Base-Base interactions energy: -368.728 where: short stacking energy: -143.278 Base-Backbone interact. energy: -0.234 local terms energy: -142.052343 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -44.031 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: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -497.425931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.425931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.425931 (E_RNA) where: Base-Base interactions energy: -354.590 where: short stacking energy: -134.952 Base-Backbone interact. energy: -0.011 local terms energy: -142.825240 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -508.307148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.307148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.307148 (E_RNA) where: Base-Base interactions energy: -352.712 where: short stacking energy: -133.189 Base-Backbone interact. energy: -0.002 local terms energy: -155.593050 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -46.246 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: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -129.087584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.087584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.087584 (E_RNA) where: Base-Base interactions energy: -35.900 where: short stacking energy: -32.517 Base-Backbone interact. energy: -0.256 local terms energy: -97.673525 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -568.411117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.411117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.411117 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.015 local terms energy: -165.079432 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -49.971 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: 236 Temperature: 0.950000 Total energy: -559.529059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.529059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.529059 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -162.110 Base-Backbone interact. energy: -1.046 local terms energy: -156.626533 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.560 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: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -546.562218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.562218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.562218 (E_RNA) where: Base-Base interactions energy: -395.504 where: short stacking energy: -152.506 Base-Backbone interact. energy: -0.156 local terms energy: -150.901777 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -546.431366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.431366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.431366 (E_RNA) where: Base-Base interactions energy: -390.143 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.002 local terms energy: -156.286241 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -42.635 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: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -521.376995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.376995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.376995 (E_RNA) where: Base-Base interactions energy: -371.925 where: short stacking energy: -145.822 Base-Backbone interact. energy: -0.007 local terms energy: -149.445064 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -519.208311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.208311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.208311 (E_RNA) where: Base-Base interactions energy: -378.255 where: short stacking energy: -148.479 Base-Backbone interact. energy: -0.167 local terms energy: -141.801402 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -527.141314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.141314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.141314 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -150.829 Base-Backbone interact. energy: -0.015 local terms energy: -147.284808 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -42.561 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -490.563200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.563200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.563200 (E_RNA) where: Base-Base interactions energy: -363.901 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.006 local terms energy: -127.559195 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -478.511519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.511519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.511519 (E_RNA) where: Base-Base interactions energy: -341.517 where: short stacking energy: -125.679 Base-Backbone interact. energy: -0.055 local terms energy: -136.940047 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -37.385 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: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -129.375517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.375517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.375517 (E_RNA) where: Base-Base interactions energy: -52.134 where: short stacking energy: -19.277 Base-Backbone interact. energy: 0.305 local terms energy: -79.881272 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -568.680756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.680756 (E_RNA) where: Base-Base interactions energy: -408.892 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.003 local terms energy: -160.657039 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -562.012815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.012815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.012815 (E_RNA) where: Base-Base interactions energy: -398.739 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.035 local terms energy: -163.238004 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -46.644 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -546.815420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.815420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.815420 (E_RNA) where: Base-Base interactions energy: -393.968 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.091 local terms energy: -152.756248 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -47.718 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: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -541.366964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.366964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.366964 (E_RNA) where: Base-Base interactions energy: -385.792 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.001 local terms energy: -155.573175 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -48.247 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: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -527.985212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.985212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.985212 (E_RNA) where: Base-Base interactions energy: -382.974 where: short stacking energy: -146.748 Base-Backbone interact. energy: -0.001 local terms energy: -145.010536 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -515.608450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.608450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.608450 (E_RNA) where: Base-Base interactions energy: -380.733 where: short stacking energy: -147.265 Base-Backbone interact. energy: -0.005 local terms energy: -134.870384 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -44.068 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -522.865260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.865260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.865260 (E_RNA) where: Base-Base interactions energy: -382.328 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.310 local terms energy: -142.998423 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -48.846 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: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -501.286057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.286057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.286057 (E_RNA) where: Base-Base interactions energy: -362.621 where: short stacking energy: -133.469 Base-Backbone interact. energy: -0.075 local terms energy: -138.589680 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -36.179 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: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -489.174165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.174165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.174165 (E_RNA) where: Base-Base interactions energy: -363.844 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.104 local terms energy: -126.045379 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -132.927810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.927810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.927810 (E_RNA) where: Base-Base interactions energy: -46.723 where: short stacking energy: -46.723 Base-Backbone interact. energy: -0.991 local terms energy: -85.213399 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -1.671 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: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -547.820141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.820141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.820141 (E_RNA) where: Base-Base interactions energy: -388.942 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.002 local terms energy: -160.403409 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -49.113 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: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -559.803867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.803867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.803867 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.015 local terms energy: -161.373774 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -50.754 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -556.211916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.211916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.211916 (E_RNA) where: Base-Base interactions energy: -403.234 where: short stacking energy: -157.310 Base-Backbone interact. energy: -0.002 local terms energy: -152.976319 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -52.637 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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -553.899831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.899831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.899831 (E_RNA) where: Base-Base interactions energy: -397.540 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.004 local terms energy: -156.356685 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.557 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -536.090077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.090077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.090077 (E_RNA) where: Base-Base interactions energy: -387.881 where: short stacking energy: -148.561 Base-Backbone interact. energy: 0.171 local terms energy: -148.380928 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -45.754 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: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -517.741335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.741335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.741335 (E_RNA) where: Base-Base interactions energy: -367.152 where: short stacking energy: -139.515 Base-Backbone interact. energy: -0.170 local terms energy: -150.419706 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -44.957 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: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -510.715926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.715926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.715926 (E_RNA) where: Base-Base interactions energy: -375.624 where: short stacking energy: -144.599 Base-Backbone interact. energy: -0.107 local terms energy: -134.985136 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -43.243 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -511.167540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.167540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.167540 (E_RNA) where: Base-Base interactions energy: -375.330 where: short stacking energy: -144.376 Base-Backbone interact. energy: -0.038 local terms energy: -136.157659 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -475.517429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.517429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.517429 (E_RNA) where: Base-Base interactions energy: -351.019 where: short stacking energy: -131.077 Base-Backbone interact. energy: -0.149 local terms energy: -124.792266 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -124.901010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.901010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.901010 (E_RNA) where: Base-Base interactions energy: -39.570 where: short stacking energy: -27.433 Base-Backbone interact. energy: -1.098 local terms energy: -84.233224 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: 1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -564.633279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.633279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.633279 (E_RNA) where: Base-Base interactions energy: -400.833 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.024 local terms energy: -163.776134 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -565.390408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.390408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.390408 (E_RNA) where: Base-Base interactions energy: -399.034 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.284 local terms energy: -166.072505 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -51.275 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: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -551.952106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.952106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.952106 (E_RNA) where: Base-Base interactions energy: -405.964 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.408 local terms energy: -145.580163 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -46.765 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: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -536.416782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.416782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.416782 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.088 local terms energy: -145.725358 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -536.088988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.088988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.088988 (E_RNA) where: Base-Base interactions energy: -389.789 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.001 local terms energy: -146.299011 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -48.344 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: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -536.440424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.440424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.440424 (E_RNA) where: Base-Base interactions energy: -380.323 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.003 local terms energy: -156.124775 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -506.714256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.714256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.714256 (E_RNA) where: Base-Base interactions energy: -357.677 where: short stacking energy: -137.894 Base-Backbone interact. energy: -0.004 local terms energy: -149.033423 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -44.146 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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -489.327757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.327757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.327757 (E_RNA) where: Base-Base interactions energy: -366.834 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.651 local terms energy: -121.841881 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -37.696 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: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -496.749321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.749321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.749321 (E_RNA) where: Base-Base interactions energy: -346.651 where: short stacking energy: -130.074 Base-Backbone interact. energy: -0.177 local terms energy: -150.575836 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -130.984372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.984372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.984372 (E_RNA) where: Base-Base interactions energy: -45.299 where: short stacking energy: -41.085 Base-Backbone interact. energy: -0.224 local terms energy: -85.461348 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -4.157 tors. eta vs tors. theta energy: 0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -566.266900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.266900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.266900 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.278 local terms energy: -163.658866 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.259 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -556.122459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.122459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.122459 (E_RNA) where: Base-Base interactions energy: -392.177 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.156 local terms energy: -166.064076 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -558.193602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.193602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.193602 (E_RNA) where: Base-Base interactions energy: -404.380 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.001 local terms energy: -153.812363 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -44.878 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: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -541.786952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.786952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.786952 (E_RNA) where: Base-Base interactions energy: -383.532 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.001 local terms energy: -158.253909 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -537.460894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.460894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.460894 (E_RNA) where: Base-Base interactions energy: -381.592 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.001 local terms energy: -157.949689 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -530.262993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.262993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.262993 (E_RNA) where: Base-Base interactions energy: -388.844 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.028 local terms energy: -141.391293 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -47.629 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: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -510.898181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.898181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.898181 (E_RNA) where: Base-Base interactions energy: -363.124 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.363 local terms energy: -147.411545 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -525.477855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.477855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.477855 (E_RNA) where: Base-Base interactions energy: -380.975 where: short stacking energy: -144.279 Base-Backbone interact. energy: -0.141 local terms energy: -144.361877 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -501.595679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.595679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.595679 (E_RNA) where: Base-Base interactions energy: -372.209 where: short stacking energy: -141.110 Base-Backbone interact. energy: -0.048 local terms energy: -129.725474 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -120.593937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.593937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.593937 (E_RNA) where: Base-Base interactions energy: -43.588 where: short stacking energy: -22.279 Base-Backbone interact. energy: -0.689 local terms energy: -76.317054 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: 10.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -574.193135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.193135 (E_RNA) where: Base-Base interactions energy: -408.779 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.001 local terms energy: -165.413704 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -552.881160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.881160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.881160 (E_RNA) where: Base-Base interactions energy: -397.878 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.013 local terms energy: -154.989534 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -545.870798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.870798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.870798 (E_RNA) where: Base-Base interactions energy: -387.365 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.621 local terms energy: -158.173008 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -544.225336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.225336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.225336 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -150.368 Base-Backbone interact. energy: -0.002 local terms energy: -159.399361 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -533.599137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.599137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.599137 (E_RNA) where: Base-Base interactions energy: -378.323 where: short stacking energy: -145.582 Base-Backbone interact. energy: -0.003 local terms energy: -155.273441 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -519.414347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.414347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.414347 (E_RNA) where: Base-Base interactions energy: -377.651 where: short stacking energy: -145.420 Base-Backbone interact. energy: -0.002 local terms energy: -141.760983 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -46.558 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: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -510.632118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.632118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.632118 (E_RNA) where: Base-Base interactions energy: -366.173 where: short stacking energy: -135.875 Base-Backbone interact. energy: -0.002 local terms energy: -144.457414 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -43.842 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: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -518.102057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.102057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.102057 (E_RNA) where: Base-Base interactions energy: -364.394 where: short stacking energy: -144.555 Base-Backbone interact. energy: -0.155 local terms energy: -154.381285 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -505.920909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.920909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.920909 (E_RNA) where: Base-Base interactions energy: -367.254 where: short stacking energy: -140.122 Base-Backbone interact. energy: 0.268 local terms energy: -138.934282 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -41.307 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: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -137.122796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.122796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.122796 (E_RNA) where: Base-Base interactions energy: -55.130 where: short stacking energy: -31.336 Base-Backbone interact. energy: -0.764 local terms energy: -81.228926 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: 3.679 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: 242 Temperature: 0.900000 Total energy: -563.179091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.179091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.179091 (E_RNA) where: Base-Base interactions energy: -397.888 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.005 local terms energy: -165.286094 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -560.130284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.130284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.130284 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.004 local terms energy: -164.736843 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -47.729 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: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -534.784354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.784354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.784354 (E_RNA) where: Base-Base interactions energy: -383.905 where: short stacking energy: -149.629 Base-Backbone interact. energy: 0.355 local terms energy: -151.234182 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -44.498 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: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -527.898835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.898835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.898835 (E_RNA) where: Base-Base interactions energy: -383.672 where: short stacking energy: -147.032 Base-Backbone interact. energy: -0.160 local terms energy: -144.066713 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -44.935 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: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -531.452877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.452877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.452877 (E_RNA) where: Base-Base interactions energy: -385.281 where: short stacking energy: -152.809 Base-Backbone interact. energy: -0.638 local terms energy: -145.534746 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -47.015 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: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -519.005857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.005857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.005857 (E_RNA) where: Base-Base interactions energy: -379.128 where: short stacking energy: -146.830 Base-Backbone interact. energy: -0.155 local terms energy: -139.723283 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -43.028 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: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -514.774278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.774278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.774278 (E_RNA) where: Base-Base interactions energy: -367.928 where: short stacking energy: -137.624 Base-Backbone interact. energy: 0.606 local terms energy: -147.452785 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -42.684 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: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -497.318553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.318553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.318553 (E_RNA) where: Base-Base interactions energy: -366.174 where: short stacking energy: -138.354 Base-Backbone interact. energy: -0.014 local terms energy: -131.131228 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -44.744 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -484.167698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.167698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.167698 (E_RNA) where: Base-Base interactions energy: -357.335 where: short stacking energy: -126.463 Base-Backbone interact. energy: -0.092 local terms energy: -126.740359 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -44.052 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: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -128.435313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.435313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.435313 (E_RNA) where: Base-Base interactions energy: -47.551 where: short stacking energy: -46.673 Base-Backbone interact. energy: -0.115 local terms energy: -80.768980 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -567.919738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.919738 (E_RNA) where: Base-Base interactions energy: -408.633 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.002 local terms energy: -159.284194 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -49.116 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -560.037690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.037690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.037690 (E_RNA) where: Base-Base interactions energy: -405.195 where: short stacking energy: -158.794 Base-Backbone interact. energy: 2.223 local terms energy: -157.065912 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -46.847 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: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -541.483291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.483291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.483291 (E_RNA) where: Base-Base interactions energy: -390.706 where: short stacking energy: -151.786 Base-Backbone interact. energy: -0.005 local terms energy: -150.771761 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -45.156 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: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -535.003075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.003075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.003075 (E_RNA) where: Base-Base interactions energy: -392.686 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.311 local terms energy: -142.005516 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -522.364629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.364629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.364629 (E_RNA) where: Base-Base interactions energy: -382.731 where: short stacking energy: -140.359 Base-Backbone interact. energy: -0.078 local terms energy: -139.555749 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -523.839388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.839388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.839388 (E_RNA) where: Base-Base interactions energy: -373.887 where: short stacking energy: -147.590 Base-Backbone interact. energy: -0.002 local terms energy: -149.949807 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -517.560246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.560246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.560246 (E_RNA) where: Base-Base interactions energy: -372.686 where: short stacking energy: -150.234 Base-Backbone interact. energy: -0.082 local terms energy: -144.792481 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -49.586 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: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -510.044353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.044353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.044353 (E_RNA) where: Base-Base interactions energy: -378.049 where: short stacking energy: -139.292 Base-Backbone interact. energy: -0.737 local terms energy: -131.258749 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -40.079 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: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -489.814630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.814630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.814630 (E_RNA) where: Base-Base interactions energy: -371.608 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.011 local terms energy: -118.195674 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -43.404 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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -120.225161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.225161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.225161 (E_RNA) where: Base-Base interactions energy: -37.029 where: short stacking energy: -37.029 Base-Backbone interact. energy: -0.373 local terms energy: -82.822586 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -560.349107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.349107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.349107 (E_RNA) where: Base-Base interactions energy: -395.213 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.361 local terms energy: -164.775422 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -553.387259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.387259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.387259 (E_RNA) where: Base-Base interactions energy: -394.940 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.301 local terms energy: -158.145581 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -50.463 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: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -539.706404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.706404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.706404 (E_RNA) where: Base-Base interactions energy: -381.284 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.085 local terms energy: -158.337639 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -47.595 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: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -540.835589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.835589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.835589 (E_RNA) where: Base-Base interactions energy: -383.806 where: short stacking energy: -154.627 Base-Backbone interact. energy: -0.085 local terms energy: -156.944774 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -48.736 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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -531.064527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.064527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.064527 (E_RNA) where: Base-Base interactions energy: -383.919 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.003 local terms energy: -147.141912 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -47.523 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: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -527.818656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.818656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.818656 (E_RNA) where: Base-Base interactions energy: -379.477 where: short stacking energy: -143.655 Base-Backbone interact. energy: -0.075 local terms energy: -148.266459 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -46.068 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: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -525.219806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.219806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.219806 (E_RNA) where: Base-Base interactions energy: -370.846 where: short stacking energy: -144.095 Base-Backbone interact. energy: -0.006 local terms energy: -154.367772 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -50.632 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: 244 Temperature: 1.250000 Total energy: -511.395080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.395080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.395080 (E_RNA) where: Base-Base interactions energy: -364.082 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.154 local terms energy: -147.159568 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -47.843 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: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -487.551931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.551931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.551931 (E_RNA) where: Base-Base interactions energy: -355.835 where: short stacking energy: -136.811 Base-Backbone interact. energy: -0.061 local terms energy: -131.656298 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -129.663138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.663138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.663138 (E_RNA) where: Base-Base interactions energy: -43.644 where: short stacking energy: -28.778 Base-Backbone interact. energy: -1.740 local terms energy: -84.278931 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: 0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -570.722400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.722400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.722400 (E_RNA) where: Base-Base interactions energy: -403.958 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.001 local terms energy: -166.763068 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -50.258 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: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -561.153792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.153792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.153792 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -150.499 Base-Backbone interact. energy: -0.282 local terms energy: -165.600175 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.492 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: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -553.626602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.626602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626602 (E_RNA) where: Base-Base interactions energy: -402.254 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.816 local terms energy: -150.911684 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -543.642245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.642245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.642245 (E_RNA) where: Base-Base interactions energy: -397.650 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.001 local terms energy: -145.991998 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -529.796518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.796518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.796518 (E_RNA) where: Base-Base interactions energy: -371.515 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.005 local terms energy: -158.276691 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -47.563 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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -520.087872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.087872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.087872 (E_RNA) where: Base-Base interactions energy: -385.246 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.164 local terms energy: -134.678338 where: bonds (distance) C4'-P energy: -9.132 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -511.704438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.704438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.704438 (E_RNA) where: Base-Base interactions energy: -365.421 where: short stacking energy: -140.244 Base-Backbone interact. energy: -0.374 local terms energy: -145.910097 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -506.501103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.501103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.501103 (E_RNA) where: Base-Base interactions energy: -361.917 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.256 local terms energy: -144.327919 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -43.622 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: 245 Temperature: 1.300000 Total energy: -472.294855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.294855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.294855 (E_RNA) where: Base-Base interactions energy: -359.183 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.038 local terms energy: -113.073661 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -43.373 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: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -130.972647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.972647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.972647 (E_RNA) where: Base-Base interactions energy: -40.759 where: short stacking energy: -35.387 Base-Backbone interact. energy: 0.066 local terms energy: -91.075702 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: 1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -571.503282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.503282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.503282 (E_RNA) where: Base-Base interactions energy: -402.453 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.002 local terms energy: -169.048215 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -545.055436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.055436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.055436 (E_RNA) where: Base-Base interactions energy: -385.746 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.007 local terms energy: -159.301697 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -551.823176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.823176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.823176 (E_RNA) where: Base-Base interactions energy: -398.279 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.001 local terms energy: -155.161646 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -534.081125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.081125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.081125 (E_RNA) where: Base-Base interactions energy: -395.122 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.036 local terms energy: -138.922639 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -531.138513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.138513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.138513 (E_RNA) where: Base-Base interactions energy: -385.774 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.044 local terms energy: -146.136133 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -533.025906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.025906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.025906 (E_RNA) where: Base-Base interactions energy: -381.731 where: short stacking energy: -146.817 Base-Backbone interact. energy: -0.006 local terms energy: -151.289013 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -47.579 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: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -517.502317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.502317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.502317 (E_RNA) where: Base-Base interactions energy: -381.806 where: short stacking energy: -144.742 Base-Backbone interact. energy: -0.164 local terms energy: -135.532837 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -43.248 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: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -481.010582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.010582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.010582 (E_RNA) where: Base-Base interactions energy: -347.516 where: short stacking energy: -142.599 Base-Backbone interact. energy: -0.001 local terms energy: -133.891230 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -487.156058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.156058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.156058 (E_RNA) where: Base-Base interactions energy: -355.324 where: short stacking energy: -135.588 Base-Backbone interact. energy: -0.401 local terms energy: -131.431000 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -46.889 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -133.046225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.046225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.046225 (E_RNA) where: Base-Base interactions energy: -59.471 where: short stacking energy: -39.209 Base-Backbone interact. energy: 0.026 local terms energy: -73.601485 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -568.864672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.864672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.864672 (E_RNA) where: Base-Base interactions energy: -400.483 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.000 local terms energy: -168.381408 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.658 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: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -555.917936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.917936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.917936 (E_RNA) where: Base-Base interactions energy: -403.811 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.003 local terms energy: -154.221442 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -539.025122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.025122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.025122 (E_RNA) where: Base-Base interactions energy: -387.749 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.002 local terms energy: -151.274233 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -543.059991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.059991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.059991 (E_RNA) where: Base-Base interactions energy: -391.213 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.283 local terms energy: -151.624252 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -529.520651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.520651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.520651 (E_RNA) where: Base-Base interactions energy: -379.472 where: short stacking energy: -153.283 Base-Backbone interact. energy: -0.002 local terms energy: -150.046567 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -46.143 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: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -518.659995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.659995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.659995 (E_RNA) where: Base-Base interactions energy: -371.021 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.002 local terms energy: -147.636649 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -42.360 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: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -509.259600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.259600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.259600 (E_RNA) where: Base-Base interactions energy: -375.952 where: short stacking energy: -139.412 Base-Backbone interact. energy: -0.378 local terms energy: -132.929647 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -38.988 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: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -478.682206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.682206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.682206 (E_RNA) where: Base-Base interactions energy: -346.051 where: short stacking energy: -124.934 Base-Backbone interact. energy: -0.047 local terms energy: -132.583635 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -45.236 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: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -434.615872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.615872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.615872 (E_RNA) where: Base-Base interactions energy: -320.911 where: short stacking energy: -118.001 Base-Backbone interact. energy: 0.269 local terms energy: -113.973250 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -33.200 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: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -127.665796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.665796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.665796 (E_RNA) where: Base-Base interactions energy: -47.194 where: short stacking energy: -43.422 Base-Backbone interact. energy: -0.939 local terms energy: -80.021263 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -570.121564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.121564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.121564 (E_RNA) where: Base-Base interactions energy: -405.702 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.001 local terms energy: -165.412788 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -555.600063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.600063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.600063 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.083 local terms energy: -156.476056 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -47.904 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: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -546.170930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.170930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.170930 (E_RNA) where: Base-Base interactions energy: -387.172 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.003 local terms energy: -159.656380 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -539.786730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.786730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.786730 (E_RNA) where: Base-Base interactions energy: -382.581 where: short stacking energy: -152.028 Base-Backbone interact. energy: 0.624 local terms energy: -157.829807 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -48.793 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: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -539.134971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.134971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.134971 (E_RNA) where: Base-Base interactions energy: -391.311 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.172 local terms energy: -147.651666 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -48.719 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: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -524.014036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.014036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.014036 (E_RNA) where: Base-Base interactions energy: -372.308 where: short stacking energy: -141.979 Base-Backbone interact. energy: 0.040 local terms energy: -151.745982 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -46.932 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: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -514.051278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.051278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.051278 (E_RNA) where: Base-Base interactions energy: -381.290 where: short stacking energy: -148.668 Base-Backbone interact. energy: -0.488 local terms energy: -132.272716 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -44.431 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: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -447.344788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.344788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.344788 (E_RNA) where: Base-Base interactions energy: -321.472 where: short stacking energy: -117.444 Base-Backbone interact. energy: -0.112 local terms energy: -126.477577 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -428.257864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.257864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.257864 (E_RNA) where: Base-Base interactions energy: -312.530 where: short stacking energy: -116.941 Base-Backbone interact. energy: -1.001 local terms energy: -114.726914 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -31.085 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: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -130.613675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.613675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.613675 (E_RNA) where: Base-Base interactions energy: -52.062 where: short stacking energy: -32.673 Base-Backbone interact. energy: 0.786 local terms energy: -80.105912 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -571.081071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.081071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.081071 (E_RNA) where: Base-Base interactions energy: -404.112 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.662 local terms energy: -166.306946 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -51.613 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: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -553.147040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.147040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.147040 (E_RNA) where: Base-Base interactions energy: -386.241 where: short stacking energy: -144.969 Base-Backbone interact. energy: -0.003 local terms energy: -166.902642 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -45.348 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: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -555.331433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.331433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.331433 (E_RNA) where: Base-Base interactions energy: -400.608 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.008 local terms energy: -154.715862 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -50.477 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: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -542.120732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.120732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.120732 (E_RNA) where: Base-Base interactions energy: -393.797 where: short stacking energy: -154.876 Base-Backbone interact. energy: 0.311 local terms energy: -148.634560 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -46.798 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: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -540.357434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.357434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.357434 (E_RNA) where: Base-Base interactions energy: -386.167 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.003 local terms energy: -154.187942 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -506.969543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.969543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.969543 (E_RNA) where: Base-Base interactions energy: -360.364 where: short stacking energy: -142.023 Base-Backbone interact. energy: -1.010 local terms energy: -146.128426 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -489.597105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.597105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.597105 (E_RNA) where: Base-Base interactions energy: -364.072 where: short stacking energy: -133.279 Base-Backbone interact. energy: -0.194 local terms energy: -125.331212 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -40.726 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -509.681370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.681370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.681370 (E_RNA) where: Base-Base interactions energy: -384.219 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.170 local terms energy: -128.992556 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.700 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -452.562732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.562732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.562732 (E_RNA) where: Base-Base interactions energy: -325.291 where: short stacking energy: -131.326 Base-Backbone interact. energy: -0.079 local terms energy: -127.193201 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -132.292990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.292990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.292990 (E_RNA) where: Base-Base interactions energy: -36.460 where: short stacking energy: -28.386 Base-Backbone interact. energy: -0.461 local terms energy: -95.371793 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: 0.007 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: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -570.052676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.052676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.052676 (E_RNA) where: Base-Base interactions energy: -404.961 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.157 local terms energy: -164.934678 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.985 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: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -566.887935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.887935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.887935 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.042 local terms energy: -166.676663 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -48.829 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: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -541.844243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.844243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.844243 (E_RNA) where: Base-Base interactions energy: -390.364 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.019 local terms energy: -151.461182 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -547.342394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.342394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.342394 (E_RNA) where: Base-Base interactions energy: -389.265 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.915 local terms energy: -157.162229 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -532.474388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.474388 (E_RNA) where: Base-Base interactions energy: -383.778 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.649 local terms energy: -148.047438 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -525.566987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.566987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.566987 (E_RNA) where: Base-Base interactions energy: -385.516 where: short stacking energy: -147.385 Base-Backbone interact. energy: -0.043 local terms energy: -140.008800 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -48.548 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: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -504.519622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.519622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.519622 (E_RNA) where: Base-Base interactions energy: -369.397 where: short stacking energy: -131.864 Base-Backbone interact. energy: 0.392 local terms energy: -135.514304 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -493.525295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.525295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.525295 (E_RNA) where: Base-Base interactions energy: -359.639 where: short stacking energy: -132.221 Base-Backbone interact. energy: -0.430 local terms energy: -133.863808 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -471.238308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.238308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.238308 (E_RNA) where: Base-Base interactions energy: -343.764 where: short stacking energy: -132.908 Base-Backbone interact. energy: -0.012 local terms energy: -127.463068 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -40.599 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: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -137.182549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.182549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.182549 (E_RNA) where: Base-Base interactions energy: -56.089 where: short stacking energy: -37.662 Base-Backbone interact. energy: -0.485 local terms energy: -81.575946 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -12.861 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: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -569.761215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.761215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.761215 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.012 local terms energy: -153.365593 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.698 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: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -556.140293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.140293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.140293 (E_RNA) where: Base-Base interactions energy: -401.238 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.581 local terms energy: -154.320995 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.062 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -547.340004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.340004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.340004 (E_RNA) where: Base-Base interactions energy: -387.786 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.001 local terms energy: -159.552478 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -49.603 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: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -550.969441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.969441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.969441 (E_RNA) where: Base-Base interactions energy: -394.393 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.007 local terms energy: -156.569910 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -43.521 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: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -552.783187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.783187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.783187 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.156 local terms energy: -155.685879 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -534.640622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.640622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.640622 (E_RNA) where: Base-Base interactions energy: -392.233 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.001 local terms energy: -142.405837 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -47.838 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: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -489.546294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.546294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.546294 (E_RNA) where: Base-Base interactions energy: -347.255 where: short stacking energy: -138.996 Base-Backbone interact. energy: -0.461 local terms energy: -141.831075 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -498.130439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.130439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.130439 (E_RNA) where: Base-Base interactions energy: -363.469 where: short stacking energy: -134.780 Base-Backbone interact. energy: 0.807 local terms energy: -135.468886 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -43.533 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: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -438.146473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.146473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.146473 (E_RNA) where: Base-Base interactions energy: -309.615 where: short stacking energy: -120.447 Base-Backbone interact. energy: -0.137 local terms energy: -128.393632 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -32.736 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: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -125.192142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.192142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.192142 (E_RNA) where: Base-Base interactions energy: -45.614 where: short stacking energy: -30.644 Base-Backbone interact. energy: -0.936 local terms energy: -78.644665 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: 0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -565.035648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.035648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.035648 (E_RNA) where: Base-Base interactions energy: -401.202 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.002 local terms energy: -163.831423 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -45.913 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: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -558.367514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.367514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.367514 (E_RNA) where: Base-Base interactions energy: -399.062 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.223 local terms energy: -159.082857 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -46.270 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -557.209533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.209533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.209533 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.005 local terms energy: -165.368196 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -525.898013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.898013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.898013 (E_RNA) where: Base-Base interactions energy: -374.398 where: short stacking energy: -146.937 Base-Backbone interact. energy: 0.272 local terms energy: -151.771908 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -535.969113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969113 (E_RNA) where: Base-Base interactions energy: -377.662 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.001 local terms energy: -158.305856 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -49.160 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: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -507.250112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.250112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.250112 (E_RNA) where: Base-Base interactions energy: -360.376 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.113 local terms energy: -146.762013 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -43.160 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: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -491.145032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.145032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.145032 (E_RNA) where: Base-Base interactions energy: -355.906 where: short stacking energy: -130.323 Base-Backbone interact. energy: -0.157 local terms energy: -135.081807 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -41.168 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: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -486.753842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.753842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.753842 (E_RNA) where: Base-Base interactions energy: -361.533 where: short stacking energy: -139.579 Base-Backbone interact. energy: 2.072 local terms energy: -127.292174 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -43.382 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: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -416.430005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.430005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.430005 (E_RNA) where: Base-Base interactions energy: -291.260 where: short stacking energy: -114.254 Base-Backbone interact. energy: -0.906 local terms energy: -124.462322 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -163.492650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.492650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.492650 (E_RNA) where: Base-Base interactions energy: -87.608 where: short stacking energy: -38.215 Base-Backbone interact. energy: -0.283 local terms energy: -75.602244 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -7.810 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -560.078089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.078089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.078089 (E_RNA) where: Base-Base interactions energy: -399.194 where: short stacking energy: -157.081 Base-Backbone interact. energy: -0.001 local terms energy: -160.883347 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -49.250 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: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -556.599456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.599456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.599456 (E_RNA) where: Base-Base interactions energy: -399.443 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.002 local terms energy: -157.154065 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -46.726 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: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -549.707946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.707946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.707946 (E_RNA) where: Base-Base interactions energy: -395.858 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.000 local terms energy: -153.849102 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -527.843973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.843973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.843973 (E_RNA) where: Base-Base interactions energy: -382.199 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.039 local terms energy: -145.605335 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -42.324 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: 253 Temperature: 1.100000 Total energy: -532.326237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.326237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.326237 (E_RNA) where: Base-Base interactions energy: -383.648 where: short stacking energy: -145.121 Base-Backbone interact. energy: -0.489 local terms energy: -148.189446 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -519.612297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.612297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.612297 (E_RNA) where: Base-Base interactions energy: -375.578 where: short stacking energy: -142.096 Base-Backbone interact. energy: -0.004 local terms energy: -144.030049 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -45.321 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: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -516.055674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.055674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055674 (E_RNA) where: Base-Base interactions energy: -380.317 where: short stacking energy: -146.019 Base-Backbone interact. energy: 0.309 local terms energy: -136.047799 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -497.449607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.449607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.449607 (E_RNA) where: Base-Base interactions energy: -353.702 where: short stacking energy: -139.608 Base-Backbone interact. energy: -0.006 local terms energy: -144.148575 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -435.459953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.459953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.459953 (E_RNA) where: Base-Base interactions energy: -311.905 where: short stacking energy: -124.602 Base-Backbone interact. energy: -0.588 local terms energy: -122.966723 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -33.242 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: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -124.202722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.202722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.202722 (E_RNA) where: Base-Base interactions energy: -41.597 where: short stacking energy: -31.058 Base-Backbone interact. energy: 0.554 local terms energy: -83.159998 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: 1.552 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: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -563.203475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.203475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.203475 (E_RNA) where: Base-Base interactions energy: -394.923 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.006 local terms energy: -168.275111 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -48.887 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: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -562.130767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.130767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.130767 (E_RNA) where: Base-Base interactions energy: -392.464 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.622 local terms energy: -169.044924 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -539.320781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.320781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.320781 (E_RNA) where: Base-Base interactions energy: -391.493 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.584 local terms energy: -148.208165 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -539.128607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.128607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.128607 (E_RNA) where: Base-Base interactions energy: -384.739 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.132 local terms energy: -154.663357 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -533.456230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.456230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.456230 (E_RNA) where: Base-Base interactions energy: -383.185 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.001 local terms energy: -150.270792 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.326 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: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -517.968670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.968670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.968670 (E_RNA) where: Base-Base interactions energy: -375.433 where: short stacking energy: -138.252 Base-Backbone interact. energy: -0.159 local terms energy: -142.376184 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -41.788 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: 254 Temperature: 1.200000 Total energy: -522.051262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.051262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.051262 (E_RNA) where: Base-Base interactions energy: -371.496 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.348 local terms energy: -150.622993 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -508.740028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.740028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.740028 (E_RNA) where: Base-Base interactions energy: -366.559 where: short stacking energy: -141.042 Base-Backbone interact. energy: -0.610 local terms energy: -141.570425 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -44.417 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: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -412.796539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.796539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.796539 (E_RNA) where: Base-Base interactions energy: -283.342 where: short stacking energy: -101.619 Base-Backbone interact. energy: -0.137 local terms energy: -129.317455 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -27.078 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: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -136.422131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.422131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.422131 (E_RNA) where: Base-Base interactions energy: -66.877 where: short stacking energy: -40.718 Base-Backbone interact. energy: -1.004 local terms energy: -68.540316 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -563.686023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.686023 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -167.282 Base-Backbone interact. energy: -1.017 local terms energy: -155.705577 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -564.819048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.819048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.819048 (E_RNA) where: Base-Base interactions energy: -402.927 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.787 local terms energy: -161.104947 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -50.197 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: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -542.876311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.876311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.876311 (E_RNA) where: Base-Base interactions energy: -387.709 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.125 local terms energy: -155.042246 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -46.990 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: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -529.098892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.098892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.098892 (E_RNA) where: Base-Base interactions energy: -380.607 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.001 local terms energy: -151.310250 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -44.294 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: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -533.329628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.329628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.329628 (E_RNA) where: Base-Base interactions energy: -391.991 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.001 local terms energy: -141.337890 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -523.409403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.409403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.409403 (E_RNA) where: Base-Base interactions energy: -377.932 where: short stacking energy: -148.618 Base-Backbone interact. energy: 0.029 local terms energy: -145.506903 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -44.309 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: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -512.650848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.650848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.650848 (E_RNA) where: Base-Base interactions energy: -375.175 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.513 local terms energy: -138.500971 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -502.880602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.880602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.880602 (E_RNA) where: Base-Base interactions energy: -367.904 where: short stacking energy: -132.101 Base-Backbone interact. energy: -0.647 local terms energy: -134.329302 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -42.682 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: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -416.347313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.347313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.347313 (E_RNA) where: Base-Base interactions energy: -303.350 where: short stacking energy: -110.739 Base-Backbone interact. energy: -0.263 local terms energy: -112.734234 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -29.891 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: 255 Temperature: 1.350000 Total energy: -128.271365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.271365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.271365 (E_RNA) where: Base-Base interactions energy: -52.492 where: short stacking energy: -47.283 Base-Backbone interact. energy: -0.372 local terms energy: -75.407164 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -2.664 tors. eta vs tors. theta energy: 5.451 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: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -563.745156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.745156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.745156 (E_RNA) where: Base-Base interactions energy: -397.471 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.767 local terms energy: -165.506952 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -560.112538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.112538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.112538 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.500 local terms energy: -151.661193 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -47.751 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: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -544.461369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.461369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.461369 (E_RNA) where: Base-Base interactions energy: -387.678 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.003 local terms energy: -156.780285 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -50.096 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: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -548.169267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.169267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.169267 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -152.184 Base-Backbone interact. energy: -0.129 local terms energy: -153.871321 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -528.629533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.629533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.629533 (E_RNA) where: Base-Base interactions energy: -382.487 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.007 local terms energy: -146.136200 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -47.548 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -536.153859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.153859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.153859 (E_RNA) where: Base-Base interactions energy: -387.034 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.001 local terms energy: -149.119164 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -47.480 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: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -520.977500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.977500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.977500 (E_RNA) where: Base-Base interactions energy: -380.292 where: short stacking energy: -144.068 Base-Backbone interact. energy: -0.001 local terms energy: -143.866247 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -44.194 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: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -454.374563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.374563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.374563 (E_RNA) where: Base-Base interactions energy: -316.862 where: short stacking energy: -117.411 Base-Backbone interact. energy: -0.137 local terms energy: -137.891930 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -415.752437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.752437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.752437 (E_RNA) where: Base-Base interactions energy: -281.526 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.928 local terms energy: -133.298197 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -110.826106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.826106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.826106 (E_RNA) where: Base-Base interactions energy: -37.399 where: short stacking energy: -35.623 Base-Backbone interact. energy: -0.393 local terms energy: -73.034433 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -11.106 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: 5.531 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: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -563.143820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.143820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.143820 (E_RNA) where: Base-Base interactions energy: -402.545 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.004 local terms energy: -160.594520 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -45.272 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: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -561.460958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.460958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.460958 (E_RNA) where: Base-Base interactions energy: -395.533 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.001 local terms energy: -165.926734 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.434 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: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -552.575116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.575116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.575116 (E_RNA) where: Base-Base interactions energy: -402.771 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.009 local terms energy: -149.794986 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -46.712 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: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -537.304423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.304423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.304423 (E_RNA) where: Base-Base interactions energy: -382.690 where: short stacking energy: -143.435 Base-Backbone interact. energy: -0.004 local terms energy: -154.705992 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -530.639135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.639135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.639135 (E_RNA) where: Base-Base interactions energy: -387.181 where: short stacking energy: -145.664 Base-Backbone interact. energy: -0.083 local terms energy: -143.375906 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -45.933 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: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -512.602065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.602065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.602065 (E_RNA) where: Base-Base interactions energy: -374.620 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.003 local terms energy: -137.978848 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -49.402 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: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -524.972518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.972518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.972518 (E_RNA) where: Base-Base interactions energy: -384.111 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.091 local terms energy: -140.770989 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -44.291 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: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -429.385453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.385453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.385453 (E_RNA) where: Base-Base interactions energy: -303.940 where: short stacking energy: -117.360 Base-Backbone interact. energy: -0.640 local terms energy: -124.966294 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -444.865453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.865453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.865453 (E_RNA) where: Base-Base interactions energy: -319.260 where: short stacking energy: -127.842 Base-Backbone interact. energy: -0.120 local terms energy: -125.485135 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -36.727 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: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -109.585575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.585575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.585575 (E_RNA) where: Base-Base interactions energy: -35.240 where: short stacking energy: -27.398 Base-Backbone interact. energy: 0.565 local terms energy: -74.910332 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: 7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -561.357115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.357115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.357115 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.576 local terms energy: -159.624779 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -567.454140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.454140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.454140 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.003 local terms energy: -160.395189 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -548.275607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.275607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.275607 (E_RNA) where: Base-Base interactions energy: -395.417 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.169 local terms energy: -153.281898 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -527.789444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.789444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.789444 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -150.922 Base-Backbone interact. energy: -0.041 local terms energy: -143.477770 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -45.853 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -543.728114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.728114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.728114 (E_RNA) where: Base-Base interactions energy: -390.268 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.011 local terms energy: -153.449064 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -525.776632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.776632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.776632 (E_RNA) where: Base-Base interactions energy: -375.693 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.001 local terms energy: -150.082861 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -47.002 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: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -513.875393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.875393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.875393 (E_RNA) where: Base-Base interactions energy: -371.201 where: short stacking energy: -145.027 Base-Backbone interact. energy: -0.386 local terms energy: -142.333676 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -411.315056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.315056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.315056 (E_RNA) where: Base-Base interactions energy: -292.669 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.047 local terms energy: -118.598710 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -29.680 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: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -420.787043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.787043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.787043 (E_RNA) where: Base-Base interactions energy: -303.417 where: short stacking energy: -122.722 Base-Backbone interact. energy: -0.735 local terms energy: -116.634916 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -118.244476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.244476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.244476 (E_RNA) where: Base-Base interactions energy: -40.976 where: short stacking energy: -30.616 Base-Backbone interact. energy: -0.795 local terms energy: -76.474000 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -562.530590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.530590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.530590 (E_RNA) where: Base-Base interactions energy: -396.926 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.245 local terms energy: -165.359351 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -555.569161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.569161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.569161 (E_RNA) where: Base-Base interactions energy: -396.219 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.122 local terms energy: -159.227593 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.267 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: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -552.038667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.038667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.038667 (E_RNA) where: Base-Base interactions energy: -393.723 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.588 local terms energy: -157.981936 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -534.660939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.660939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.660939 (E_RNA) where: Base-Base interactions energy: -385.029 where: short stacking energy: -151.697 Base-Backbone interact. energy: 0.625 local terms energy: -150.285099 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -522.685037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.685037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.685037 (E_RNA) where: Base-Base interactions energy: -382.659 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.006 local terms energy: -140.020035 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -42.513 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -529.646379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.646379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.646379 (E_RNA) where: Base-Base interactions energy: -372.266 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.032 local terms energy: -157.780844 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -506.132017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.132017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.132017 (E_RNA) where: Base-Base interactions energy: -358.221 where: short stacking energy: -134.575 Base-Backbone interact. energy: -0.051 local terms energy: -147.860399 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -427.853075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.853075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.853075 (E_RNA) where: Base-Base interactions energy: -306.987 where: short stacking energy: -115.174 Base-Backbone interact. energy: -0.022 local terms energy: -120.844651 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -32.196 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: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -486.825301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.825301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.825301 (E_RNA) where: Base-Base interactions energy: -354.121 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.144 local terms energy: -133.189933 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -124.728771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.728771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.728771 (E_RNA) where: Base-Base interactions energy: -44.368 where: short stacking energy: -36.904 Base-Backbone interact. energy: 0.523 local terms energy: -80.883493 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: 0.677 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: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -561.204855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.204855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.204855 (E_RNA) where: Base-Base interactions energy: -393.551 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.001 local terms energy: -167.653571 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -554.663684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.663684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.663684 (E_RNA) where: Base-Base interactions energy: -399.122 where: short stacking energy: -153.343 Base-Backbone interact. energy: -0.002 local terms energy: -156.290007 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -540.712240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.712240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.712240 (E_RNA) where: Base-Base interactions energy: -390.992 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.255 local terms energy: -149.908428 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -554.321233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.321233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.321233 (E_RNA) where: Base-Base interactions energy: -401.629 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.045 local terms energy: -153.506323 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -533.803587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.803587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.803587 (E_RNA) where: Base-Base interactions energy: -387.413 where: short stacking energy: -148.792 Base-Backbone interact. energy: -0.062 local terms energy: -146.329473 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -511.832954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.832954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.832954 (E_RNA) where: Base-Base interactions energy: -373.313 where: short stacking energy: -148.214 Base-Backbone interact. energy: 0.215 local terms energy: -138.735620 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -531.237775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.237775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.237775 (E_RNA) where: Base-Base interactions energy: -382.415 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.036 local terms energy: -148.787003 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -43.833 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: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -438.418021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.418021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.418021 (E_RNA) where: Base-Base interactions energy: -312.139 where: short stacking energy: -120.995 Base-Backbone interact. energy: -0.300 local terms energy: -125.979639 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -471.259246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.259246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.259246 (E_RNA) where: Base-Base interactions energy: -340.484 where: short stacking energy: -133.235 Base-Backbone interact. energy: -0.323 local terms energy: -130.822152 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -124.046511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.046511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.046511 (E_RNA) where: Base-Base interactions energy: -37.944 where: short stacking energy: -37.650 Base-Backbone interact. energy: 0.566 local terms energy: -86.669283 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -556.750739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.750739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.750739 (E_RNA) where: Base-Base interactions energy: -400.161 where: short stacking energy: -150.980 Base-Backbone interact. energy: -0.003 local terms energy: -156.586446 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -45.018 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -550.641811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.641811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.641811 (E_RNA) where: Base-Base interactions energy: -398.369 where: short stacking energy: -155.168 Base-Backbone interact. energy: 0.666 local terms energy: -152.938906 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -543.221835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.221835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.221835 (E_RNA) where: Base-Base interactions energy: -392.119 where: short stacking energy: -156.590 Base-Backbone interact. energy: -0.006 local terms energy: -151.096747 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -47.695 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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -539.045168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.045168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.045168 (E_RNA) where: Base-Base interactions energy: -387.323 where: short stacking energy: -150.314 Base-Backbone interact. energy: -0.002 local terms energy: -151.720336 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -45.304 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: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -519.685888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.685888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.685888 (E_RNA) where: Base-Base interactions energy: -377.952 where: short stacking energy: -147.400 Base-Backbone interact. energy: -0.013 local terms energy: -141.720633 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -43.190 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: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -527.150149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.150149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.150149 (E_RNA) where: Base-Base interactions energy: -374.343 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.064 local terms energy: -152.743600 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -47.486 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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -513.457101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.457101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.457101 (E_RNA) where: Base-Base interactions energy: -365.868 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.010 local terms energy: -147.579123 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -462.545701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.545701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.545701 (E_RNA) where: Base-Base interactions energy: -332.845 where: short stacking energy: -125.646 Base-Backbone interact. energy: 0.184 local terms energy: -131.331675 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -461.373647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.373647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.373647 (E_RNA) where: Base-Base interactions energy: -337.500 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.010 local terms energy: -124.264570 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -136.623170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.623170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.623170 (E_RNA) where: Base-Base interactions energy: -60.690 where: short stacking energy: -30.292 Base-Backbone interact. energy: -0.463 local terms energy: -75.470444 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -3.447 tors. eta vs tors. theta energy: 3.539 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: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -566.911171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.911171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.911171 (E_RNA) where: Base-Base interactions energy: -398.212 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.013 local terms energy: -169.163246 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -557.226977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.226977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.226977 (E_RNA) where: Base-Base interactions energy: -397.689 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.702 local terms energy: -159.966010 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.576 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -552.555277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.555277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.555277 (E_RNA) where: Base-Base interactions energy: -402.050 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.081 local terms energy: -150.424477 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -512.754120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.754120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.754120 (E_RNA) where: Base-Base interactions energy: -383.404 where: short stacking energy: -142.748 Base-Backbone interact. energy: -0.864 local terms energy: -128.498527 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -527.499754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.499754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.499754 (E_RNA) where: Base-Base interactions energy: -383.860 where: short stacking energy: -146.527 Base-Backbone interact. energy: -0.013 local terms energy: -143.626729 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -523.246102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.246102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.246102 (E_RNA) where: Base-Base interactions energy: -379.901 where: short stacking energy: -145.929 Base-Backbone interact. energy: -0.056 local terms energy: -143.288911 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -522.410840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.410840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.410840 (E_RNA) where: Base-Base interactions energy: -393.014 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.166 local terms energy: -129.230448 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -44.106 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: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -442.087114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.087114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.087114 (E_RNA) where: Base-Base interactions energy: -310.190 where: short stacking energy: -119.923 Base-Backbone interact. energy: -0.080 local terms energy: -131.816808 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -36.764 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -461.451883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.451883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.451883 (E_RNA) where: Base-Base interactions energy: -343.536 where: short stacking energy: -128.363 Base-Backbone interact. energy: -0.240 local terms energy: -117.675847 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -35.679 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: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -129.500459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.500459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.500459 (E_RNA) where: Base-Base interactions energy: -43.215 where: short stacking energy: -37.912 Base-Backbone interact. energy: -0.213 local terms energy: -86.072422 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: 1.342 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: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -565.023005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.023005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.023005 (E_RNA) where: Base-Base interactions energy: -398.075 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.413 local terms energy: -167.108868 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -542.034895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.034895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.034895 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.127 local terms energy: -154.941634 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -46.453 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: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -549.557028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.557028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.557028 (E_RNA) where: Base-Base interactions energy: -393.134 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.001 local terms energy: -156.422119 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -47.839 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: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -531.818541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.818541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.818541 (E_RNA) where: Base-Base interactions energy: -381.059 where: short stacking energy: -143.271 Base-Backbone interact. energy: -0.001 local terms energy: -150.758648 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -44.099 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: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -525.421876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.421876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.421876 (E_RNA) where: Base-Base interactions energy: -379.349 where: short stacking energy: -149.482 Base-Backbone interact. energy: 0.530 local terms energy: -146.602226 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -48.255 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -527.088953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.088953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.088953 (E_RNA) where: Base-Base interactions energy: -383.769 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.085 local terms energy: -143.234174 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -512.986697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.986697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.986697 (E_RNA) where: Base-Base interactions energy: -370.452 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.056 local terms energy: -143.032007 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -498.303424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.303424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.303424 (E_RNA) where: Base-Base interactions energy: -361.659 where: short stacking energy: -139.752 Base-Backbone interact. energy: -0.096 local terms energy: -136.548601 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -41.987 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: 263 Temperature: 1.300000 Total energy: -471.218512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.218512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.218512 (E_RNA) where: Base-Base interactions energy: -349.731 where: short stacking energy: -134.667 Base-Backbone interact. energy: -0.153 local terms energy: -121.335052 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -40.994 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: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -132.134143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.134143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.134143 (E_RNA) where: Base-Base interactions energy: -37.761 where: short stacking energy: -24.128 Base-Backbone interact. energy: -1.025 local terms energy: -93.348172 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -564.481870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.481870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481870 (E_RNA) where: Base-Base interactions energy: -401.902 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.593 local terms energy: -161.986908 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -547.683761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.683761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.683761 (E_RNA) where: Base-Base interactions energy: -389.977 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.104 local terms energy: -157.602709 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -548.450597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.450597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450597 (E_RNA) where: Base-Base interactions energy: -388.979 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.011 local terms energy: -159.461561 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -46.711 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: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -537.431763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.431763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.431763 (E_RNA) where: Base-Base interactions energy: -379.717 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.100 local terms energy: -157.614517 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -525.427973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.427973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.427973 (E_RNA) where: Base-Base interactions energy: -381.238 where: short stacking energy: -145.004 Base-Backbone interact. energy: -0.060 local terms energy: -144.130725 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -42.141 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -530.473611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.473611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.473611 (E_RNA) where: Base-Base interactions energy: -378.092 where: short stacking energy: -138.958 Base-Backbone interact. energy: -0.043 local terms energy: -152.338768 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -44.744 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: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -520.139427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.139427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.139427 (E_RNA) where: Base-Base interactions energy: -376.204 where: short stacking energy: -144.681 Base-Backbone interact. energy: -0.018 local terms energy: -144.350080 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -512.111560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.111560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.111560 (E_RNA) where: Base-Base interactions energy: -378.810 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.121 local terms energy: -133.180138 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -460.691369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.691369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.691369 (E_RNA) where: Base-Base interactions energy: -339.011 where: short stacking energy: -126.445 Base-Backbone interact. energy: -0.724 local terms energy: -120.956856 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -42.491 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: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -139.442600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.442600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.442600 (E_RNA) where: Base-Base interactions energy: -46.767 where: short stacking energy: -38.220 Base-Backbone interact. energy: -2.184 local terms energy: -90.937263 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -16.422 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: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -574.784068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.784068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.784068 (E_RNA) where: Base-Base interactions energy: -402.247 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.634 local terms energy: -171.903611 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -548.353980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.353980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.353980 (E_RNA) where: Base-Base interactions energy: -391.764 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.577 local terms energy: -156.012846 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.459 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: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -547.548489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.548489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.548489 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.036 local terms energy: -151.798208 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -44.215 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: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -526.491740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.491740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.491740 (E_RNA) where: Base-Base interactions energy: -380.525 where: short stacking energy: -145.384 Base-Backbone interact. energy: -0.148 local terms energy: -145.818822 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -539.291122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.291122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.291122 (E_RNA) where: Base-Base interactions energy: -395.189 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.313 local terms energy: -144.868846 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -531.466553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.466553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.466553 (E_RNA) where: Base-Base interactions energy: -389.033 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.001 local terms energy: -142.433032 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -45.807 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: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -515.986560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.986560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.986560 (E_RNA) where: Base-Base interactions energy: -375.198 where: short stacking energy: -140.323 Base-Backbone interact. energy: -0.074 local terms energy: -140.872891 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -510.659573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.659573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.659573 (E_RNA) where: Base-Base interactions energy: -383.306 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.010 local terms energy: -127.958627 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -441.315438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.315438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.315438 (E_RNA) where: Base-Base interactions energy: -314.217 where: short stacking energy: -114.991 Base-Backbone interact. energy: -0.164 local terms energy: -127.183551 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -115.764045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.764045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.764045 (E_RNA) where: Base-Base interactions energy: -38.856 where: short stacking energy: -36.722 Base-Backbone interact. energy: -1.045 local terms energy: -75.863865 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -13.219 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: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -570.332676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.332676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332676 (E_RNA) where: Base-Base interactions energy: -398.830 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.241 local terms energy: -171.261550 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -49.089 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -557.550436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.550436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.550436 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.003 local terms energy: -158.080247 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -542.991980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.991980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.991980 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.091 local terms energy: -154.238801 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -527.431342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.431342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.431342 (E_RNA) where: Base-Base interactions energy: -379.879 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.157 local terms energy: -147.395330 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -45.413 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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -533.691309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.691309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.691309 (E_RNA) where: Base-Base interactions energy: -386.567 where: short stacking energy: -145.596 Base-Backbone interact. energy: 0.609 local terms energy: -147.733022 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -45.106 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: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -525.214031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.214031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.214031 (E_RNA) where: Base-Base interactions energy: -380.948 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.038 local terms energy: -144.228869 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -514.878077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.878077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.878077 (E_RNA) where: Base-Base interactions energy: -377.523 where: short stacking energy: -149.331 Base-Backbone interact. energy: -0.609 local terms energy: -137.184521 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -509.237041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.237041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.237041 (E_RNA) where: Base-Base interactions energy: -371.582 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.200 local terms energy: -138.136457 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -436.709144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.709144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.709144 (E_RNA) where: Base-Base interactions energy: -311.900 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.191 local terms energy: -124.618441 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -129.204348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.204348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.204348 (E_RNA) where: Base-Base interactions energy: -49.833 where: short stacking energy: -42.148 Base-Backbone interact. energy: 0.821 local terms energy: -80.192687 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: 1.103 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: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -575.581902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.581902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.581902 (E_RNA) where: Base-Base interactions energy: -406.453 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.616 local terms energy: -168.513356 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -48.983 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: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -554.038470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.038470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.038470 (E_RNA) where: Base-Base interactions energy: -404.901 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.009 local terms energy: -149.505282 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -545.326757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.326757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.326757 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -151.275 Base-Backbone interact. energy: -0.110 local terms energy: -149.138054 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -43.232 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -535.381931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.381931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.381931 (E_RNA) where: Base-Base interactions energy: -385.888 where: short stacking energy: -145.209 Base-Backbone interact. energy: -0.031 local terms energy: -153.942495 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -534.128043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.128043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.128043 (E_RNA) where: Base-Base interactions energy: -385.300 where: short stacking energy: -151.999 Base-Backbone interact. energy: -0.104 local terms energy: -148.724290 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -530.935070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.935070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.935070 (E_RNA) where: Base-Base interactions energy: -378.230 where: short stacking energy: -142.186 Base-Backbone interact. energy: 0.388 local terms energy: -153.092920 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -511.786901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.786901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.786901 (E_RNA) where: Base-Base interactions energy: -359.996 where: short stacking energy: -144.498 Base-Backbone interact. energy: -0.024 local terms energy: -151.995425 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -494.599519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.599519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.599519 (E_RNA) where: Base-Base interactions energy: -359.077 where: short stacking energy: -135.077 Base-Backbone interact. energy: -0.040 local terms energy: -135.963774 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -427.331340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.331340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.331340 (E_RNA) where: Base-Base interactions energy: -301.588 where: short stacking energy: -112.719 Base-Backbone interact. energy: 0.088 local terms energy: -126.433935 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -128.868220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.868220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.868220 (E_RNA) where: Base-Base interactions energy: -36.476 where: short stacking energy: -35.893 Base-Backbone interact. energy: -0.287 local terms energy: -93.840720 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: 5.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -562.400308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.400308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.400308 (E_RNA) where: Base-Base interactions energy: -409.186 where: short stacking energy: -157.409 Base-Backbone interact. energy: 0.332 local terms energy: -153.546304 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -558.826810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.826810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.826810 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.281 local terms energy: -159.467364 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.752 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: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -529.467493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.467493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.467493 (E_RNA) where: Base-Base interactions energy: -383.938 where: short stacking energy: -146.742 Base-Backbone interact. energy: -0.192 local terms energy: -145.337965 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -43.311 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: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -546.117621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.117621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.117621 (E_RNA) where: Base-Base interactions energy: -391.055 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.001 local terms energy: -155.061237 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -47.262 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -536.387544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.387544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.387544 (E_RNA) where: Base-Base interactions energy: -385.565 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.036 local terms energy: -150.786899 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -47.799 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: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -517.463147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.463147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.463147 (E_RNA) where: Base-Base interactions energy: -377.955 where: short stacking energy: -139.915 Base-Backbone interact. energy: -0.003 local terms energy: -139.633695 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -512.659600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.659600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.659600 (E_RNA) where: Base-Base interactions energy: -372.610 where: short stacking energy: -145.341 Base-Backbone interact. energy: -0.050 local terms energy: -140.723179 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -514.728177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.728177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.728177 (E_RNA) where: Base-Base interactions energy: -368.413 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.222 local terms energy: -146.092846 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -49.225 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: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -461.275594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.275594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.275594 (E_RNA) where: Base-Base interactions energy: -328.103 where: short stacking energy: -123.718 Base-Backbone interact. energy: -0.217 local terms energy: -132.956167 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -125.256239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.256239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.256239 (E_RNA) where: Base-Base interactions energy: -48.421 where: short stacking energy: -37.302 Base-Backbone interact. energy: -0.423 local terms energy: -76.412609 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: 5.632 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: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -555.003798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.003798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.003798 (E_RNA) where: Base-Base interactions energy: -391.378 where: short stacking energy: -152.881 Base-Backbone interact. energy: 0.610 local terms energy: -164.485062 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -540.552786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.552786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.552786 (E_RNA) where: Base-Base interactions energy: -394.877 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.033 local terms energy: -145.642702 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -560.288621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.288621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288621 (E_RNA) where: Base-Base interactions energy: -399.394 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.005 local terms energy: -160.889339 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -48.304 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: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -550.517314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.517314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.517314 (E_RNA) where: Base-Base interactions energy: -385.327 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.004 local terms energy: -165.185851 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -523.446559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.446559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.446559 (E_RNA) where: Base-Base interactions energy: -377.242 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.234 local terms energy: -145.970393 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -511.341062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.341062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.341062 (E_RNA) where: Base-Base interactions energy: -367.838 where: short stacking energy: -136.319 Base-Backbone interact. energy: -0.241 local terms energy: -143.261686 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -509.178997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.178997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.178997 (E_RNA) where: Base-Base interactions energy: -361.573 where: short stacking energy: -134.237 Base-Backbone interact. energy: -0.212 local terms energy: -147.394225 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -503.034656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.034656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.034656 (E_RNA) where: Base-Base interactions energy: -364.950 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.260 local terms energy: -137.824762 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -45.586 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: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -486.942499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.942499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.942499 (E_RNA) where: Base-Base interactions energy: -363.047 where: short stacking energy: -139.125 Base-Backbone interact. energy: 1.024 local terms energy: -124.919858 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -45.267 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -130.663511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.663511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.663511 (E_RNA) where: Base-Base interactions energy: -33.620 where: short stacking energy: -33.022 Base-Backbone interact. energy: -0.534 local terms energy: -96.509213 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -2.681 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: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -558.412808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.412808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.412808 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.042 local terms energy: -158.291745 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -549.097037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.097037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.097037 (E_RNA) where: Base-Base interactions energy: -397.023 where: short stacking energy: -151.846 Base-Backbone interact. energy: -0.086 local terms energy: -151.987679 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -44.902 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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -551.974886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.974886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.974886 (E_RNA) where: Base-Base interactions energy: -392.822 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.003 local terms energy: -159.149568 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -540.129036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.129036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.129036 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.003 local terms energy: -153.682537 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -533.713575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.713575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.713575 (E_RNA) where: Base-Base interactions energy: -375.502 where: short stacking energy: -145.042 Base-Backbone interact. energy: -0.001 local terms energy: -158.811077 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -516.554232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.554232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.554232 (E_RNA) where: Base-Base interactions energy: -377.656 where: short stacking energy: -146.740 Base-Backbone interact. energy: -0.003 local terms energy: -138.895120 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -43.804 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: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -505.717798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.717798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.717798 (E_RNA) where: Base-Base interactions energy: -369.704 where: short stacking energy: -137.246 Base-Backbone interact. energy: -0.002 local terms energy: -136.146775 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -474.479126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.479126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.479126 (E_RNA) where: Base-Base interactions energy: -343.956 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.107 local terms energy: -130.416316 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -41.292 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: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -467.182534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.182534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.182534 (E_RNA) where: Base-Base interactions energy: -345.775 where: short stacking energy: -140.090 Base-Backbone interact. energy: -0.001 local terms energy: -121.406630 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -42.459 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: 270 Temperature: 1.350000 Total energy: -129.070182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.070182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.070182 (E_RNA) where: Base-Base interactions energy: -44.503 where: short stacking energy: -41.055 Base-Backbone interact. energy: 0.408 local terms energy: -85.583460 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: 3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -553.910989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.910989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.910989 (E_RNA) where: Base-Base interactions energy: -397.437 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.240 local terms energy: -156.234855 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -570.325912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.325912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.325912 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.122 local terms energy: -159.063174 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -531.681897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.681897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.681897 (E_RNA) where: Base-Base interactions energy: -375.625 where: short stacking energy: -147.215 Base-Backbone interact. energy: -0.049 local terms energy: -156.007351 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -44.674 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: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -535.782980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.782980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.782980 (E_RNA) where: Base-Base interactions energy: -381.741 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.060 local terms energy: -153.982525 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -49.255 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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -537.848825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.848825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.848825 (E_RNA) where: Base-Base interactions energy: -383.394 where: short stacking energy: -144.143 Base-Backbone interact. energy: -0.024 local terms energy: -154.430295 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -47.932 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -505.172541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.172541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.172541 (E_RNA) where: Base-Base interactions energy: -364.895 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.040 local terms energy: -140.238407 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -510.241729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.241729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.241729 (E_RNA) where: Base-Base interactions energy: -368.553 where: short stacking energy: -138.420 Base-Backbone interact. energy: -0.721 local terms energy: -140.967902 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -44.685 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: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -487.173316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.173316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.173316 (E_RNA) where: Base-Base interactions energy: -339.213 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.005 local terms energy: -147.954894 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -492.764631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.764631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.764631 (E_RNA) where: Base-Base interactions energy: -349.487 where: short stacking energy: -129.204 Base-Backbone interact. energy: -0.011 local terms energy: -143.266545 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -39.537 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: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -131.920373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.920373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.920373 (E_RNA) where: Base-Base interactions energy: -60.780 where: short stacking energy: -47.328 Base-Backbone interact. energy: -0.944 local terms energy: -70.196426 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: 1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -571.476217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.476217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.476217 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.007 local terms energy: -165.341792 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -47.273 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: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -551.335478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.335478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.335478 (E_RNA) where: Base-Base interactions energy: -399.504 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.048 local terms energy: -151.783883 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -542.988408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.988408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.988408 (E_RNA) where: Base-Base interactions energy: -387.337 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.032 local terms energy: -155.619132 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -46.795 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: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -525.401652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.401652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.401652 (E_RNA) where: Base-Base interactions energy: -373.707 where: short stacking energy: -145.652 Base-Backbone interact. energy: -0.025 local terms energy: -151.669772 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -528.659744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.659744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.659744 (E_RNA) where: Base-Base interactions energy: -371.226 where: short stacking energy: -143.805 Base-Backbone interact. energy: -0.001 local terms energy: -158.051921 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -498.197280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.197280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.197280 (E_RNA) where: Base-Base interactions energy: -362.261 where: short stacking energy: -139.658 Base-Backbone interact. energy: -0.635 local terms energy: -135.301575 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -541.668565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.668565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.668565 (E_RNA) where: Base-Base interactions energy: -385.376 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.028 local terms energy: -156.264482 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -46.252 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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -495.735033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.735033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.735033 (E_RNA) where: Base-Base interactions energy: -361.387 where: short stacking energy: -134.595 Base-Backbone interact. energy: -0.002 local terms energy: -135.609823 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -467.342347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.342347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.342347 (E_RNA) where: Base-Base interactions energy: -330.652 where: short stacking energy: -125.089 Base-Backbone interact. energy: 0.476 local terms energy: -137.166164 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -39.230 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: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -127.690866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.690866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.690866 (E_RNA) where: Base-Base interactions energy: -44.196 where: short stacking energy: -27.755 Base-Backbone interact. energy: -0.575 local terms energy: -82.920402 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: 5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -568.529037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.529037 (E_RNA) where: Base-Base interactions energy: -405.403 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.006 local terms energy: -163.120066 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.588 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: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -557.725753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.725753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.725753 (E_RNA) where: Base-Base interactions energy: -400.446 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.541 local terms energy: -156.738407 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -543.303956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.303956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.303956 (E_RNA) where: Base-Base interactions energy: -382.891 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.124 local terms energy: -161.614302 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -540.788646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.788646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.788646 (E_RNA) where: Base-Base interactions energy: -398.652 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.019 local terms energy: -142.908379 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -527.572667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.572667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.572667 (E_RNA) where: Base-Base interactions energy: -377.018 where: short stacking energy: -141.516 Base-Backbone interact. energy: -0.053 local terms energy: -150.501436 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -46.057 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -521.282819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.282819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.282819 (E_RNA) where: Base-Base interactions energy: -379.919 where: short stacking energy: -147.209 Base-Backbone interact. energy: -0.391 local terms energy: -140.972687 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -47.360 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: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -522.583206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.583206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.583206 (E_RNA) where: Base-Base interactions energy: -374.572 where: short stacking energy: -140.980 Base-Backbone interact. energy: -0.002 local terms energy: -148.009518 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -43.927 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: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -507.208057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.208057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.208057 (E_RNA) where: Base-Base interactions energy: -369.367 where: short stacking energy: -144.994 Base-Backbone interact. energy: -0.001 local terms energy: -137.839805 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -46.988 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: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -495.534483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.534483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.534483 (E_RNA) where: Base-Base interactions energy: -342.840 where: short stacking energy: -138.158 Base-Backbone interact. energy: -0.000 local terms energy: -152.693758 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -126.773795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.773795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.773795 (E_RNA) where: Base-Base interactions energy: -50.082 where: short stacking energy: -23.810 Base-Backbone interact. energy: 0.243 local terms energy: -76.934850 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: 5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -568.608569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.608569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.608569 (E_RNA) where: Base-Base interactions energy: -402.702 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.048 local terms energy: -165.858968 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -50.164 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: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -565.934477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.934477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.934477 (E_RNA) where: Base-Base interactions energy: -404.630 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.000 local terms energy: -161.304630 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -49.182 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: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -550.875907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.875907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.875907 (E_RNA) where: Base-Base interactions energy: -398.534 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.000 local terms energy: -152.341570 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -46.474 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: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -531.450383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.450383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.450383 (E_RNA) where: Base-Base interactions energy: -389.543 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.001 local terms energy: -144.149473 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -44.467 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: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -541.063182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.063182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.063182 (E_RNA) where: Base-Base interactions energy: -386.719 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.315 local terms energy: -154.029939 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -542.529624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.529624 (E_RNA) where: Base-Base interactions energy: -384.695 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.607 local terms energy: -157.226883 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -519.929518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.929518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.929518 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.007 local terms energy: -134.624010 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -42.961 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: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -491.557924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.557924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.557924 (E_RNA) where: Base-Base interactions energy: -360.040 where: short stacking energy: -137.303 Base-Backbone interact. energy: -0.003 local terms energy: -132.568085 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -501.583823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.583823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.583823 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -139.969 Base-Backbone interact. energy: -0.036 local terms energy: -125.303732 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -42.997 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: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -187.473698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.473698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.473698 (E_RNA) where: Base-Base interactions energy: -93.551 where: short stacking energy: -44.258 Base-Backbone interact. energy: -0.172 local terms energy: -93.750978 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: 4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -572.505744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.505744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.505744 (E_RNA) where: Base-Base interactions energy: -411.476 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.065 local terms energy: -160.965104 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -554.999696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.999696 (E_RNA) where: Base-Base interactions energy: -402.323 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.310 local terms energy: -152.366611 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -47.306 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: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -553.212064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.212064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.212064 (E_RNA) where: Base-Base interactions energy: -393.960 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.645 local terms energy: -158.607587 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.242 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: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -546.868881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.868881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.868881 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -151.706 Base-Backbone interact. energy: -0.033 local terms energy: -156.446407 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -528.567112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.567112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.567112 (E_RNA) where: Base-Base interactions energy: -382.924 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.160 local terms energy: -145.645634 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -524.433360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.433360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.433360 (E_RNA) where: Base-Base interactions energy: -373.072 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.177 local terms energy: -151.184137 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -513.469706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.469706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.469706 (E_RNA) where: Base-Base interactions energy: -366.668 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.002 local terms energy: -146.799097 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -493.876529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.876529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.876529 (E_RNA) where: Base-Base interactions energy: -367.148 where: short stacking energy: -140.930 Base-Backbone interact. energy: -0.133 local terms energy: -126.595204 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -40.397 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: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -479.516246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.516246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.516246 (E_RNA) where: Base-Base interactions energy: -355.075 where: short stacking energy: -142.428 Base-Backbone interact. energy: -1.191 local terms energy: -123.250971 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -43.185 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: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -183.784806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.784806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.784806 (E_RNA) where: Base-Base interactions energy: -95.011 where: short stacking energy: -41.857 Base-Backbone interact. energy: -0.852 local terms energy: -87.922078 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -549.264155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.264155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.264155 (E_RNA) where: Base-Base interactions energy: -392.960 where: short stacking energy: -150.333 Base-Backbone interact. energy: 0.607 local terms energy: -156.911001 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -548.412616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.412616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.412616 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -154.473 Base-Backbone interact. energy: -0.044 local terms energy: -159.049874 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -47.269 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: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -545.222317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.222317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.222317 (E_RNA) where: Base-Base interactions energy: -394.724 where: short stacking energy: -147.215 Base-Backbone interact. energy: -0.011 local terms energy: -150.486563 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -547.870599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.870599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.870599 (E_RNA) where: Base-Base interactions energy: -395.697 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.002 local terms energy: -152.681639 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -523.386962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.386962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.386962 (E_RNA) where: Base-Base interactions energy: -384.597 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.296 local terms energy: -141.034539 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -529.369800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.369800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.369800 (E_RNA) where: Base-Base interactions energy: -390.083 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.092 local terms energy: -139.194037 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -49.416 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: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -506.229975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.229975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.229975 (E_RNA) where: Base-Base interactions energy: -365.484 where: short stacking energy: -141.060 Base-Backbone interact. energy: -0.034 local terms energy: -140.711924 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -44.418 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -490.395587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.395587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.395587 (E_RNA) where: Base-Base interactions energy: -362.461 where: short stacking energy: -136.940 Base-Backbone interact. energy: 0.276 local terms energy: -128.210670 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -40.742 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: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -489.815369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.815369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.815369 (E_RNA) where: Base-Base interactions energy: -359.029 where: short stacking energy: -135.234 Base-Backbone interact. energy: 1.613 local terms energy: -132.399793 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -43.249 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: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -167.866281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.866281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.866281 (E_RNA) where: Base-Base interactions energy: -79.648 where: short stacking energy: -34.999 Base-Backbone interact. energy: 0.087 local terms energy: -88.305043 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -2.000 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: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -562.640393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.640393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.640393 (E_RNA) where: Base-Base interactions energy: -402.494 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.050 local terms energy: -160.096791 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -48.331 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -544.398424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.398424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.398424 (E_RNA) where: Base-Base interactions energy: -387.949 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.099 local terms energy: -156.350790 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -558.336558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.336558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.336558 (E_RNA) where: Base-Base interactions energy: -401.425 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.552 local terms energy: -156.359530 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -47.127 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: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -542.596321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.596321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.596321 (E_RNA) where: Base-Base interactions energy: -388.736 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.001 local terms energy: -154.053608 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -532.056533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.056533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.056533 (E_RNA) where: Base-Base interactions energy: -388.866 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.312 local terms energy: -142.950189 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -521.058778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.058778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.058778 (E_RNA) where: Base-Base interactions energy: -370.467 where: short stacking energy: -145.978 Base-Backbone interact. energy: -0.083 local terms energy: -150.508530 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -48.649 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: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -511.562135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.562135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.562135 (E_RNA) where: Base-Base interactions energy: -369.200 where: short stacking energy: -145.988 Base-Backbone interact. energy: 1.262 local terms energy: -143.624164 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -46.373 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: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -491.191117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.191117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.191117 (E_RNA) where: Base-Base interactions energy: -361.699 where: short stacking energy: -138.635 Base-Backbone interact. energy: -0.016 local terms energy: -129.475821 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -40.743 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: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -490.217025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.217025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.217025 (E_RNA) where: Base-Base interactions energy: -359.280 where: short stacking energy: -128.872 Base-Backbone interact. energy: -0.284 local terms energy: -130.653003 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -43.150 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: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -136.139407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.139407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.139407 (E_RNA) where: Base-Base interactions energy: -58.446 where: short stacking energy: -32.527 Base-Backbone interact. energy: -0.347 local terms energy: -77.345740 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: 1.800 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: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -555.450655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.450655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.450655 (E_RNA) where: Base-Base interactions energy: -398.955 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.129 local terms energy: -157.237003 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -560.074547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.074547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.074547 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.001 local terms energy: -161.771553 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -47.853 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -549.842770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.842770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.842770 (E_RNA) where: Base-Base interactions energy: -391.320 where: short stacking energy: -154.258 Base-Backbone interact. energy: -0.004 local terms energy: -158.518971 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -46.200 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: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -540.501553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.501553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.501553 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.557 local terms energy: -147.884852 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -545.304716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.304716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.304716 (E_RNA) where: Base-Base interactions energy: -382.595 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.001 local terms energy: -162.708899 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -45.460 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: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -529.903081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.903081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.903081 (E_RNA) where: Base-Base interactions energy: -380.730 where: short stacking energy: -147.380 Base-Backbone interact. energy: -0.287 local terms energy: -148.886049 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -497.592297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.592297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.592297 (E_RNA) where: Base-Base interactions energy: -362.276 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.005 local terms energy: -135.311395 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -506.395037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.395037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.395037 (E_RNA) where: Base-Base interactions energy: -363.121 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.003 local terms energy: -143.270617 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -43.248 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: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -492.591991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.591991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.591991 (E_RNA) where: Base-Base interactions energy: -360.721 where: short stacking energy: -135.496 Base-Backbone interact. energy: -0.004 local terms energy: -131.866638 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -43.632 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: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -122.550245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.550245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.550245 (E_RNA) where: Base-Base interactions energy: -45.558 where: short stacking energy: -44.702 Base-Backbone interact. energy: -0.119 local terms energy: -76.873919 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -561.865524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.865524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.865524 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.024 local terms energy: -159.573933 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -551.437252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.437252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.437252 (E_RNA) where: Base-Base interactions energy: -392.286 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.001 local terms energy: -159.150434 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -546.756866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.756866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.756866 (E_RNA) where: Base-Base interactions energy: -388.816 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.006 local terms energy: -157.934561 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.283 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: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -548.877193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.877193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.877193 (E_RNA) where: Base-Base interactions energy: -390.692 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.005 local terms energy: -158.179766 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -532.078376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.078376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.078376 (E_RNA) where: Base-Base interactions energy: -385.451 where: short stacking energy: -150.617 Base-Backbone interact. energy: -0.001 local terms energy: -147.336675 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -514.290696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.290696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.290696 (E_RNA) where: Base-Base interactions energy: -366.156 where: short stacking energy: -138.434 Base-Backbone interact. energy: -0.240 local terms energy: -147.895029 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -40.521 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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -506.730702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.730702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.730702 (E_RNA) where: Base-Base interactions energy: -376.481 where: short stacking energy: -140.321 Base-Backbone interact. energy: -0.034 local terms energy: -131.878718 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -510.234646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.234646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.234646 (E_RNA) where: Base-Base interactions energy: -375.040 where: short stacking energy: -144.761 Base-Backbone interact. energy: -0.087 local terms energy: -135.107680 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -40.595 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -513.549908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.549908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.549908 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -142.517 Base-Backbone interact. energy: -0.001 local terms energy: -141.677125 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -44.327 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: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -127.267362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.267362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.267362 (E_RNA) where: Base-Base interactions energy: -51.853 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.637 local terms energy: -74.777707 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: 5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -567.739559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.739559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.739559 (E_RNA) where: Base-Base interactions energy: -404.601 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.476 local terms energy: -162.662130 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -555.113898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.113898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.113898 (E_RNA) where: Base-Base interactions energy: -405.359 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.013 local terms energy: -149.742296 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -48.095 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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -550.385336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.385336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.385336 (E_RNA) where: Base-Base interactions energy: -392.464 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.242 local terms energy: -158.124242 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -532.126613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.126613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.126613 (E_RNA) where: Base-Base interactions energy: -395.270 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.006 local terms energy: -136.849880 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -48.645 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: 280 Temperature: 1.100000 Total energy: -533.301119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.301119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.301119 (E_RNA) where: Base-Base interactions energy: -388.182 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.048 local terms energy: -148.387590 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -519.816912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.816912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.816912 (E_RNA) where: Base-Base interactions energy: -384.871 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.006 local terms energy: -135.660550 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -497.030702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.030702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.030702 (E_RNA) where: Base-Base interactions energy: -355.654 where: short stacking energy: -135.107 Base-Backbone interact. energy: -0.254 local terms energy: -141.343309 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -502.905568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.905568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.905568 (E_RNA) where: Base-Base interactions energy: -364.186 where: short stacking energy: -139.866 Base-Backbone interact. energy: -0.003 local terms energy: -138.716901 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -44.903 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -496.750898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.750898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.750898 (E_RNA) where: Base-Base interactions energy: -354.459 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.073 local terms energy: -142.218804 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -41.578 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: 280 Temperature: 1.350000 Total energy: -130.055050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.055050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.055050 (E_RNA) where: Base-Base interactions energy: -42.091 where: short stacking energy: -35.908 Base-Backbone interact. energy: -0.354 local terms energy: -87.610025 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: 3.192 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: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -568.546288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.546288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.546288 (E_RNA) where: Base-Base interactions energy: -402.240 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.074 local terms energy: -166.231593 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.129 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: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -564.050148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.050148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.050148 (E_RNA) where: Base-Base interactions energy: -407.457 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.071 local terms energy: -156.522080 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -542.062060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.062060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.062060 (E_RNA) where: Base-Base interactions energy: -392.278 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.000 local terms energy: -149.783584 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -44.619 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: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -539.400639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.400639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.400639 (E_RNA) where: Base-Base interactions energy: -386.376 where: short stacking energy: -154.153 Base-Backbone interact. energy: 0.299 local terms energy: -153.598899 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -534.220352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.220352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.220352 (E_RNA) where: Base-Base interactions energy: -384.657 where: short stacking energy: -151.696 Base-Backbone interact. energy: 1.874 local terms energy: -151.437737 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -507.979310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.979310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.979310 (E_RNA) where: Base-Base interactions energy: -370.914 where: short stacking energy: -141.131 Base-Backbone interact. energy: -0.579 local terms energy: -136.486089 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -44.361 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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -517.393275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.393275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.393275 (E_RNA) where: Base-Base interactions energy: -371.345 where: short stacking energy: -137.819 Base-Backbone interact. energy: -0.011 local terms energy: -146.037434 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -40.831 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: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -512.548862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.548862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.548862 (E_RNA) where: Base-Base interactions energy: -379.208 where: short stacking energy: -143.320 Base-Backbone interact. energy: -0.076 local terms energy: -133.264178 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -40.598 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -508.549948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.549948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.549948 (E_RNA) where: Base-Base interactions energy: -362.252 where: short stacking energy: -146.562 Base-Backbone interact. energy: -0.001 local terms energy: -146.296064 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -44.655 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: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -134.693588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.693588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.693588 (E_RNA) where: Base-Base interactions energy: -49.707 where: short stacking energy: -31.980 Base-Backbone interact. energy: -0.724 local terms energy: -84.262122 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -568.267194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.267194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.267194 (E_RNA) where: Base-Base interactions energy: -400.009 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.001 local terms energy: -168.257715 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -566.779892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.779892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.779892 (E_RNA) where: Base-Base interactions energy: -406.321 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.005 local terms energy: -160.454330 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -547.687190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.687190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.687190 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.080 local terms energy: -150.232773 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -543.712092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.712092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.712092 (E_RNA) where: Base-Base interactions energy: -387.079 where: short stacking energy: -149.123 Base-Backbone interact. energy: 0.580 local terms energy: -157.493050 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -540.422382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.422382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.422382 (E_RNA) where: Base-Base interactions energy: -388.418 where: short stacking energy: -151.829 Base-Backbone interact. energy: -0.042 local terms energy: -151.963044 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -512.265444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.265444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.265444 (E_RNA) where: Base-Base interactions energy: -369.008 where: short stacking energy: -148.313 Base-Backbone interact. energy: -0.012 local terms energy: -143.245033 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -45.479 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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -513.138507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.138507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.138507 (E_RNA) where: Base-Base interactions energy: -370.584 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.041 local terms energy: -142.513206 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -43.748 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: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -503.009675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.009675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.009675 (E_RNA) where: Base-Base interactions energy: -366.670 where: short stacking energy: -135.226 Base-Backbone interact. energy: -0.059 local terms energy: -136.280350 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -38.180 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: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -482.893141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.893141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.893141 (E_RNA) where: Base-Base interactions energy: -351.209 where: short stacking energy: -139.795 Base-Backbone interact. energy: -0.001 local terms energy: -131.683018 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -41.922 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: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -123.432012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.432012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.432012 (E_RNA) where: Base-Base interactions energy: -47.873 where: short stacking energy: -38.771 Base-Backbone interact. energy: 3.306 local terms energy: -79.334225 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: 1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -561.843059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.843059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.843059 (E_RNA) where: Base-Base interactions energy: -407.692 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.001 local terms energy: -154.150022 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -48.896 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: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -556.410361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.410361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.410361 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.030 local terms energy: -153.145226 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -552.091632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.091632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.091632 (E_RNA) where: Base-Base interactions energy: -396.769 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.108 local terms energy: -155.214213 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -49.778 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: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -538.842757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.842757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.842757 (E_RNA) where: Base-Base interactions energy: -392.598 where: short stacking energy: -148.299 Base-Backbone interact. energy: -0.494 local terms energy: -145.750154 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -41.587 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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -542.018652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.018652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.018652 (E_RNA) where: Base-Base interactions energy: -391.608 where: short stacking energy: -148.797 Base-Backbone interact. energy: 0.775 local terms energy: -151.186043 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -44.569 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: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -519.124223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.124223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.124223 (E_RNA) where: Base-Base interactions energy: -366.692 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.174 local terms energy: -152.258512 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -44.614 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: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -523.944879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.944879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.944879 (E_RNA) where: Base-Base interactions energy: -381.990 where: short stacking energy: -148.469 Base-Backbone interact. energy: -0.244 local terms energy: -141.710910 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -46.481 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: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -488.757100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.757100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.757100 (E_RNA) where: Base-Base interactions energy: -363.061 where: short stacking energy: -141.581 Base-Backbone interact. energy: -0.135 local terms energy: -125.560843 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -40.055 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: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -508.164292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.164292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.164292 (E_RNA) where: Base-Base interactions energy: -353.975 where: short stacking energy: -128.739 Base-Backbone interact. energy: -0.010 local terms energy: -154.179665 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -45.502 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: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -127.995411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.995411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.995411 (E_RNA) where: Base-Base interactions energy: -38.625 where: short stacking energy: -33.443 Base-Backbone interact. energy: -0.400 local terms energy: -89.583906 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: 4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -567.025654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.025654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.025654 (E_RNA) where: Base-Base interactions energy: -402.499 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.008 local terms energy: -164.519072 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -562.691291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.691291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.691291 (E_RNA) where: Base-Base interactions energy: -395.587 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.002 local terms energy: -167.264994 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -548.006464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.006464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.006464 (E_RNA) where: Base-Base interactions energy: -392.697 where: short stacking energy: -151.071 Base-Backbone interact. energy: -0.008 local terms energy: -155.301125 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -536.771687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.771687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.771687 (E_RNA) where: Base-Base interactions energy: -388.740 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.318 local terms energy: -147.713404 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -44.856 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: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -546.437997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.437997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.437997 (E_RNA) where: Base-Base interactions energy: -376.921 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.086 local terms energy: -169.502243 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -515.936347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.936347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.936347 (E_RNA) where: Base-Base interactions energy: -382.412 where: short stacking energy: -151.268 Base-Backbone interact. energy: -0.361 local terms energy: -133.268153 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -472.104787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.104787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.104787 (E_RNA) where: Base-Base interactions energy: -340.845 where: short stacking energy: -128.478 Base-Backbone interact. energy: 0.219 local terms energy: -131.478417 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -38.280 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: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -509.021177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.021177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.021177 (E_RNA) where: Base-Base interactions energy: -370.040 where: short stacking energy: -139.686 Base-Backbone interact. energy: -0.059 local terms energy: -138.923019 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -43.429 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: 284 Temperature: 1.300000 Total energy: -495.078257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.078257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.078257 (E_RNA) where: Base-Base interactions energy: -351.870 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.088 local terms energy: -143.529188 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -133.474183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.474183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.474183 (E_RNA) where: Base-Base interactions energy: -48.723 where: short stacking energy: -38.928 Base-Backbone interact. energy: 1.758 local terms energy: -86.509650 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: 4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -570.191063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.191063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.191063 (E_RNA) where: Base-Base interactions energy: -403.141 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.001 local terms energy: -167.049513 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -559.098231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.098231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.098231 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.014 local terms energy: -162.792465 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -546.882195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.882195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.882195 (E_RNA) where: Base-Base interactions energy: -395.238 where: short stacking energy: -151.453 Base-Backbone interact. energy: -0.000 local terms energy: -151.644252 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -46.695 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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -541.267731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.267731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.267731 (E_RNA) where: Base-Base interactions energy: -396.551 where: short stacking energy: -147.079 Base-Backbone interact. energy: 0.041 local terms energy: -145.699918 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -531.493858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.493858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.493858 (E_RNA) where: Base-Base interactions energy: -385.411 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.003 local terms energy: -146.080767 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -44.365 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: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -527.053024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.053024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.053024 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -142.688 Base-Backbone interact. energy: -0.284 local terms energy: -150.887320 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -502.224202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.224202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.224202 (E_RNA) where: Base-Base interactions energy: -364.701 where: short stacking energy: -137.972 Base-Backbone interact. energy: -0.237 local terms energy: -137.286191 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -47.089 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: 285 Temperature: 1.250000 Total energy: -507.496956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.496956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.496956 (E_RNA) where: Base-Base interactions energy: -368.203 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.105 local terms energy: -139.189213 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -44.116 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: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -502.325149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.325149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.325149 (E_RNA) where: Base-Base interactions energy: -353.211 where: short stacking energy: -139.510 Base-Backbone interact. energy: -0.081 local terms energy: -149.032716 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -43.616 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -134.367986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.367986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.367986 (E_RNA) where: Base-Base interactions energy: -51.982 where: short stacking energy: -38.258 Base-Backbone interact. energy: 0.596 local terms energy: -83.393573 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -6.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -567.914064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.914064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914064 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -158.957 Base-Backbone interact. energy: -0.007 local terms energy: -161.335688 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -51.054 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: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -565.644286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.644286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.644286 (E_RNA) where: Base-Base interactions energy: -411.845 where: short stacking energy: -164.336 Base-Backbone interact. energy: 0.259 local terms energy: -154.059099 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -48.831 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: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -540.251627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.251627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.251627 (E_RNA) where: Base-Base interactions energy: -386.356 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.003 local terms energy: -155.513960 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -541.657900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.657900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.657900 (E_RNA) where: Base-Base interactions energy: -383.040 where: short stacking energy: -146.488 Base-Backbone interact. energy: -0.062 local terms energy: -158.556129 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -46.675 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -543.069277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.069277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.069277 (E_RNA) where: Base-Base interactions energy: -393.290 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.041 local terms energy: -149.791785 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -506.149810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.149810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.149810 (E_RNA) where: Base-Base interactions energy: -366.544 where: short stacking energy: -137.776 Base-Backbone interact. energy: -0.004 local terms energy: -139.601842 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -39.376 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -519.861143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.861143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.861143 (E_RNA) where: Base-Base interactions energy: -383.708 where: short stacking energy: -149.766 Base-Backbone interact. energy: -0.007 local terms energy: -136.145893 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -506.164009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.164009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.164009 (E_RNA) where: Base-Base interactions energy: -372.757 where: short stacking energy: -141.568 Base-Backbone interact. energy: -0.932 local terms energy: -132.475007 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -42.940 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: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -503.670600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.670600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.670600 (E_RNA) where: Base-Base interactions energy: -371.432 where: short stacking energy: -142.382 Base-Backbone interact. energy: -0.603 local terms energy: -131.635664 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -44.015 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: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -130.392634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.392634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.392634 (E_RNA) where: Base-Base interactions energy: -46.144 where: short stacking energy: -41.907 Base-Backbone interact. energy: -2.097 local terms energy: -82.376601 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: 7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -567.086860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.086860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.086860 (E_RNA) where: Base-Base interactions energy: -400.823 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.001 local terms energy: -166.262433 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -547.191736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.191736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.191736 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.276 local terms energy: -147.141814 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -540.071695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.071695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.071695 (E_RNA) where: Base-Base interactions energy: -388.351 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.699 local terms energy: -151.022412 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -42.650 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: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -538.895989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.895989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.895989 (E_RNA) where: Base-Base interactions energy: -397.202 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.006 local terms energy: -141.688733 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -545.992418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.992418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.992418 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.053 local terms energy: -154.990717 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -523.879797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.879797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.879797 (E_RNA) where: Base-Base interactions energy: -374.671 where: short stacking energy: -143.423 Base-Backbone interact. energy: -0.001 local terms energy: -149.207433 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -46.859 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: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -493.018889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.018889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.018889 (E_RNA) where: Base-Base interactions energy: -362.003 where: short stacking energy: -137.201 Base-Backbone interact. energy: -0.147 local terms energy: -131.625106 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -491.204960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.204960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.204960 (E_RNA) where: Base-Base interactions energy: -359.469 where: short stacking energy: -133.982 Base-Backbone interact. energy: -0.601 local terms energy: -131.134439 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -43.472 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: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -457.770199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.770199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.770199 (E_RNA) where: Base-Base interactions energy: -323.437 where: short stacking energy: -126.702 Base-Backbone interact. energy: -0.469 local terms energy: -133.864218 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -36.146 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: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -124.684841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.684841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.684841 (E_RNA) where: Base-Base interactions energy: -37.098 where: short stacking energy: -29.292 Base-Backbone interact. energy: -0.463 local terms energy: -87.123141 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: 6.166 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: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -567.580567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.580567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580567 (E_RNA) where: Base-Base interactions energy: -403.174 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.001 local terms energy: -164.404994 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -47.279 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: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -560.254301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.254301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.254301 (E_RNA) where: Base-Base interactions energy: -397.344 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.001 local terms energy: -162.909341 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -51.062 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: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -547.844743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.844743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.844743 (E_RNA) where: Base-Base interactions energy: -397.002 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.067 local terms energy: -151.554583 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -532.514503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.514503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.514503 (E_RNA) where: Base-Base interactions energy: -377.495 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.281 local terms energy: -155.199228 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -537.113666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.113666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.113666 (E_RNA) where: Base-Base interactions energy: -386.896 where: short stacking energy: -150.366 Base-Backbone interact. energy: -0.003 local terms energy: -150.214707 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -48.515 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: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -519.637277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.637277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.637277 (E_RNA) where: Base-Base interactions energy: -374.539 where: short stacking energy: -144.261 Base-Backbone interact. energy: 0.099 local terms energy: -145.196948 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -505.787462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.787462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.787462 (E_RNA) where: Base-Base interactions energy: -373.827 where: short stacking energy: -143.574 Base-Backbone interact. energy: -0.034 local terms energy: -131.926570 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -498.718725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.718725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.718725 (E_RNA) where: Base-Base interactions energy: -363.241 where: short stacking energy: -139.594 Base-Backbone interact. energy: -0.006 local terms energy: -135.471092 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -43.607 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: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -476.167040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.167040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.167040 (E_RNA) where: Base-Base interactions energy: -350.244 where: short stacking energy: -133.120 Base-Backbone interact. energy: 0.420 local terms energy: -126.343049 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -38.568 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: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -136.594707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.594707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.594707 (E_RNA) where: Base-Base interactions energy: -50.864 where: short stacking energy: -42.899 Base-Backbone interact. energy: -0.736 local terms energy: -84.994054 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -566.726914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.726914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.726914 (E_RNA) where: Base-Base interactions energy: -407.762 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.123 local terms energy: -158.842519 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.246 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: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -556.097987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.097987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.097987 (E_RNA) where: Base-Base interactions energy: -399.179 where: short stacking energy: -162.202 Base-Backbone interact. energy: 1.092 local terms energy: -158.157830 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -553.239140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.239140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.239140 (E_RNA) where: Base-Base interactions energy: -402.855 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.005 local terms energy: -150.379366 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -522.908735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.908735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.908735 (E_RNA) where: Base-Base interactions energy: -370.452 where: short stacking energy: -142.626 Base-Backbone interact. energy: -0.024 local terms energy: -153.877255 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -40.910 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: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -524.148451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.148451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.148451 (E_RNA) where: Base-Base interactions energy: -370.686 where: short stacking energy: -139.239 Base-Backbone interact. energy: 1.208 local terms energy: -154.670638 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -46.236 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: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -520.503117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.503117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.503117 (E_RNA) where: Base-Base interactions energy: -381.335 where: short stacking energy: -139.705 Base-Backbone interact. energy: -0.166 local terms energy: -139.002419 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -506.145834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.145834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.145834 (E_RNA) where: Base-Base interactions energy: -365.244 where: short stacking energy: -140.208 Base-Backbone interact. energy: -0.029 local terms energy: -140.872146 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -42.700 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -482.181861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.181861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.181861 (E_RNA) where: Base-Base interactions energy: -340.082 where: short stacking energy: -125.174 Base-Backbone interact. energy: -1.004 local terms energy: -141.095404 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -506.591471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.591471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.591471 (E_RNA) where: Base-Base interactions energy: -362.643 where: short stacking energy: -141.059 Base-Backbone interact. energy: -0.102 local terms energy: -145.465337 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -153.979699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.979699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.979699 (E_RNA) where: Base-Base interactions energy: -65.334 where: short stacking energy: -46.047 Base-Backbone interact. energy: -0.433 local terms energy: -89.253157 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -574.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.732426 (E_RNA) where: Base-Base interactions energy: -411.088 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.097 local terms energy: -164.003930 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -553.118825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.118825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.118825 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -151.501 Base-Backbone interact. energy: -0.007 local terms energy: -159.240719 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -44.771 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: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -551.337354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.337354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.337354 (E_RNA) where: Base-Base interactions energy: -390.395 where: short stacking energy: -153.979 Base-Backbone interact. energy: -0.001 local terms energy: -162.476150 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -48.234 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: 290 Temperature: 1.050000 Total energy: -538.852154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.852154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.852154 (E_RNA) where: Base-Base interactions energy: -395.744 where: short stacking energy: -151.527 Base-Backbone interact. energy: -0.009 local terms energy: -143.098509 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -47.104 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: 290 Temperature: 1.100000 Total energy: -533.236060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.236060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.236060 (E_RNA) where: Base-Base interactions energy: -384.778 where: short stacking energy: -148.282 Base-Backbone interact. energy: -0.251 local terms energy: -148.206598 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -524.765573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.765573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.765573 (E_RNA) where: Base-Base interactions energy: -389.280 where: short stacking energy: -149.010 Base-Backbone interact. energy: -0.112 local terms energy: -135.373740 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -48.713 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: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -503.294815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.294815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.294815 (E_RNA) where: Base-Base interactions energy: -363.152 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.428 local terms energy: -139.714017 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -46.266 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: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -467.847403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.847403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.847403 (E_RNA) where: Base-Base interactions energy: -332.631 where: short stacking energy: -133.226 Base-Backbone interact. energy: -1.224 local terms energy: -133.992008 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -40.029 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: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -500.854688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.854688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.854688 (E_RNA) where: Base-Base interactions energy: -361.219 where: short stacking energy: -138.872 Base-Backbone interact. energy: -0.028 local terms energy: -141.933876 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -127.465345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.465345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.465345 (E_RNA) where: Base-Base interactions energy: -54.468 where: short stacking energy: -34.993 Base-Backbone interact. energy: -1.000 local terms energy: -71.997106 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: 1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -567.373416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.373416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.373416 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.631 local terms energy: -156.323330 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -553.329392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.329392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.329392 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.004 local terms energy: -160.322183 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -47.117 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: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -555.589958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.589958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.589958 (E_RNA) where: Base-Base interactions energy: -395.917 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.003 local terms energy: -159.670396 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.763 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: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -545.813201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.813201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.813201 (E_RNA) where: Base-Base interactions energy: -391.343 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.006 local terms energy: -154.463883 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -48.489 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: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -526.675378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.675378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.675378 (E_RNA) where: Base-Base interactions energy: -386.637 where: short stacking energy: -152.570 Base-Backbone interact. energy: -0.204 local terms energy: -140.759979 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -523.282885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.282885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.282885 (E_RNA) where: Base-Base interactions energy: -378.622 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.014 local terms energy: -144.646772 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -45.306 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: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -505.991823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.991823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.991823 (E_RNA) where: Base-Base interactions energy: -371.068 where: short stacking energy: -144.327 Base-Backbone interact. energy: 1.480 local terms energy: -136.403541 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -508.681779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.681779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.681779 (E_RNA) where: Base-Base interactions energy: -358.970 where: short stacking energy: -135.931 Base-Backbone interact. energy: 0.075 local terms energy: -150.062718 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -474.968498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.968498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.968498 (E_RNA) where: Base-Base interactions energy: -341.091 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.018 local terms energy: -133.858807 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -43.972 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: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -142.505106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.505106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.505106 (E_RNA) where: Base-Base interactions energy: -47.602 where: short stacking energy: -46.653 Base-Backbone interact. energy: 0.130 local terms energy: -95.818949 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -560.629519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.629519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.629519 (E_RNA) where: Base-Base interactions energy: -401.934 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.002 local terms energy: -158.693023 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -561.061613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.061613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.061613 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.001 local terms energy: -156.353775 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -542.502486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.502486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.502486 (E_RNA) where: Base-Base interactions energy: -391.587 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.005 local terms energy: -150.910709 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -45.590 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: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -549.380653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.380653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.380653 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.000 local terms energy: -151.937870 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.957 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: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -516.667771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.667771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.667771 (E_RNA) where: Base-Base interactions energy: -379.205 where: short stacking energy: -151.585 Base-Backbone interact. energy: -0.095 local terms energy: -137.367875 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -42.521 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: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -501.763183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.763183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.763183 (E_RNA) where: Base-Base interactions energy: -362.042 where: short stacking energy: -138.446 Base-Backbone interact. energy: -0.004 local terms energy: -140.647339 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -508.034173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.034173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.034173 (E_RNA) where: Base-Base interactions energy: -372.069 where: short stacking energy: -144.112 Base-Backbone interact. energy: -0.282 local terms energy: -141.027871 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -521.953460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.953460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.953460 (E_RNA) where: Base-Base interactions energy: -375.693 where: short stacking energy: -146.138 Base-Backbone interact. energy: -0.000 local terms energy: -146.260149 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -46.597 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: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -500.931068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.931068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.931068 (E_RNA) where: Base-Base interactions energy: -357.547 where: short stacking energy: -135.622 Base-Backbone interact. energy: -0.004 local terms energy: -143.380141 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -44.865 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: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -132.196315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.196315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.196315 (E_RNA) where: Base-Base interactions energy: -39.929 where: short stacking energy: -33.351 Base-Backbone interact. energy: 0.502 local terms energy: -92.769447 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: 0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -567.666718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.666718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666718 (E_RNA) where: Base-Base interactions energy: -398.878 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.280 local terms energy: -168.508118 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -47.928 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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -561.736697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.736697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.736697 (E_RNA) where: Base-Base interactions energy: -406.082 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.102 local terms energy: -159.144957 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -540.577260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.577260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.577260 (E_RNA) where: Base-Base interactions energy: -389.924 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.199 local terms energy: -150.454775 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -42.518 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: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -556.442391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.442391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.442391 (E_RNA) where: Base-Base interactions energy: -397.087 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.292 local terms energy: -159.063380 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -44.429 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: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -518.116516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.116516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.116516 (E_RNA) where: Base-Base interactions energy: -367.851 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.004 local terms energy: -150.553733 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -521.583149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.583149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.583149 (E_RNA) where: Base-Base interactions energy: -377.268 where: short stacking energy: -151.435 Base-Backbone interact. energy: -0.267 local terms energy: -144.539711 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -486.525417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.525417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.525417 (E_RNA) where: Base-Base interactions energy: -352.945 where: short stacking energy: -135.728 Base-Backbone interact. energy: 1.523 local terms energy: -135.103369 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -39.539 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: 293 Temperature: 1.250000 Total energy: -503.575359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.575359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.575359 (E_RNA) where: Base-Base interactions energy: -355.010 where: short stacking energy: -131.674 Base-Backbone interact. energy: 0.578 local terms energy: -149.143439 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -45.991 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: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -506.200417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.200417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.200417 (E_RNA) where: Base-Base interactions energy: -357.887 where: short stacking energy: -134.715 Base-Backbone interact. energy: -1.010 local terms energy: -147.303209 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -41.529 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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -125.238599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.238599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.238599 (E_RNA) where: Base-Base interactions energy: -50.135 where: short stacking energy: -30.209 Base-Backbone interact. energy: -1.092 local terms energy: -74.012357 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: 8.170 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: 294 Temperature: 0.900000 Total energy: -578.769919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769919 (E_RNA) where: Base-Base interactions energy: -410.431 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.278 local terms energy: -168.061472 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -564.694418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.694418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.694418 (E_RNA) where: Base-Base interactions energy: -407.425 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.830 local terms energy: -157.986994 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -52.604 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: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -567.309844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.309844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.309844 (E_RNA) where: Base-Base interactions energy: -402.287 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.010 local terms energy: -165.013493 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -529.855469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.855469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.855469 (E_RNA) where: Base-Base interactions energy: -387.404 where: short stacking energy: -148.329 Base-Backbone interact. energy: -0.314 local terms energy: -142.137107 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -532.549502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.549502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.549502 (E_RNA) where: Base-Base interactions energy: -388.688 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.059 local terms energy: -146.431767 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -517.541670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.541670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.541670 (E_RNA) where: Base-Base interactions energy: -368.767 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.371 local terms energy: -148.403265 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -496.232961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.232961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.232961 (E_RNA) where: Base-Base interactions energy: -347.406 where: short stacking energy: -135.990 Base-Backbone interact. energy: -0.305 local terms energy: -148.522249 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -44.255 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: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -476.491119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.491119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491119 (E_RNA) where: Base-Base interactions energy: -364.404 where: short stacking energy: -136.387 Base-Backbone interact. energy: -0.940 local terms energy: -111.506714 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -496.456190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.456190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.456190 (E_RNA) where: Base-Base interactions energy: -361.379 where: short stacking energy: -138.509 Base-Backbone interact. energy: -0.001 local terms energy: -135.076618 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -46.770 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: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -129.909099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.909099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.909099 (E_RNA) where: Base-Base interactions energy: -62.912 where: short stacking energy: -53.990 Base-Backbone interact. energy: 6.090 local terms energy: -75.063927 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -12.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -573.186468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.186468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.186468 (E_RNA) where: Base-Base interactions energy: -412.157 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.002 local terms energy: -161.028041 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -558.341440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.341440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.341440 (E_RNA) where: Base-Base interactions energy: -394.550 where: short stacking energy: -152.260 Base-Backbone interact. energy: -0.002 local terms energy: -163.789987 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -45.332 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: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -552.400444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.400444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.400444 (E_RNA) where: Base-Base interactions energy: -395.550 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.001 local terms energy: -156.849415 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -540.163142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.163142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.163142 (E_RNA) where: Base-Base interactions energy: -386.376 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.006 local terms energy: -153.781350 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -43.921 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: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -531.873850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.873850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.873850 (E_RNA) where: Base-Base interactions energy: -384.930 where: short stacking energy: -149.792 Base-Backbone interact. energy: 0.002 local terms energy: -146.946219 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -42.858 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: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -524.528182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.528182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.528182 (E_RNA) where: Base-Base interactions energy: -375.965 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.041 local terms energy: -148.521924 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -44.309 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -514.951964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.951964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.951964 (E_RNA) where: Base-Base interactions energy: -382.002 where: short stacking energy: -144.438 Base-Backbone interact. energy: -0.008 local terms energy: -132.942204 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -42.280 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: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -476.854028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.854028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.854028 (E_RNA) where: Base-Base interactions energy: -346.835 where: short stacking energy: -132.828 Base-Backbone interact. energy: -0.135 local terms energy: -129.884293 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -44.248 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -496.911098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.911098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.911098 (E_RNA) where: Base-Base interactions energy: -356.957 where: short stacking energy: -135.704 Base-Backbone interact. energy: -0.241 local terms energy: -139.713271 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -44.511 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: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -136.644728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.644728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.644728 (E_RNA) where: Base-Base interactions energy: -48.394 where: short stacking energy: -44.097 Base-Backbone interact. energy: -1.186 local terms energy: -87.839208 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: 1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -566.775316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.775316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.775316 (E_RNA) where: Base-Base interactions energy: -402.144 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.000 local terms energy: -164.631186 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -49.767 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: 296 Temperature: 0.950000 Total energy: -555.585609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.585609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.585609 (E_RNA) where: Base-Base interactions energy: -389.629 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.000 local terms energy: -165.956851 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -542.977169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.977169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.977169 (E_RNA) where: Base-Base interactions energy: -393.860 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.000 local terms energy: -150.069201 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -551.915138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.915138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.915138 (E_RNA) where: Base-Base interactions energy: -402.072 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.009 local terms energy: -149.833512 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -49.077 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: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -538.483875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.483875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.483875 (E_RNA) where: Base-Base interactions energy: -385.954 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.041 local terms energy: -152.488920 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -535.219888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.219888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.219888 (E_RNA) where: Base-Base interactions energy: -375.946 where: short stacking energy: -146.417 Base-Backbone interact. energy: -0.072 local terms energy: -159.202103 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -45.712 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -519.433242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.433242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.433242 (E_RNA) where: Base-Base interactions energy: -378.960 where: short stacking energy: -145.849 Base-Backbone interact. energy: -0.031 local terms energy: -140.442595 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -47.532 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: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -486.682737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.682737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.682737 (E_RNA) where: Base-Base interactions energy: -353.568 where: short stacking energy: -133.556 Base-Backbone interact. energy: -0.065 local terms energy: -133.049468 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -40.024 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: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -495.500794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.500794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.500794 (E_RNA) where: Base-Base interactions energy: -355.657 where: short stacking energy: -136.472 Base-Backbone interact. energy: -0.654 local terms energy: -139.189448 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -43.532 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -134.943561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.943561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.943561 (E_RNA) where: Base-Base interactions energy: -62.446 where: short stacking energy: -39.666 Base-Backbone interact. energy: 0.363 local terms energy: -72.860805 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: 5.738 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: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -566.712438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.712438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.712438 (E_RNA) where: Base-Base interactions energy: -402.838 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.557 local terms energy: -163.316655 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -50.423 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: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -560.004240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.004240 (E_RNA) where: Base-Base interactions energy: -402.474 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.405 local terms energy: -157.124922 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -48.581 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: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -554.201206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.201206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.201206 (E_RNA) where: Base-Base interactions energy: -392.949 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.001 local terms energy: -161.250729 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.628 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -544.137256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.137256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.137256 (E_RNA) where: Base-Base interactions energy: -392.874 where: short stacking energy: -151.063 Base-Backbone interact. energy: -0.020 local terms energy: -151.243576 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -45.559 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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -530.743562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.743562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.743562 (E_RNA) where: Base-Base interactions energy: -383.162 where: short stacking energy: -142.824 Base-Backbone interact. energy: -0.120 local terms energy: -147.460701 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -519.250364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.250364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.250364 (E_RNA) where: Base-Base interactions energy: -375.041 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.127 local terms energy: -144.082143 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -46.751 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: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -516.001872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.001872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.001872 (E_RNA) where: Base-Base interactions energy: -371.099 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.005 local terms energy: -144.897079 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -516.809296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.809296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.809296 (E_RNA) where: Base-Base interactions energy: -368.946 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.067 local terms energy: -147.928269 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -482.127871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.127871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.127871 (E_RNA) where: Base-Base interactions energy: -357.175 where: short stacking energy: -135.176 Base-Backbone interact. energy: 0.120 local terms energy: -125.072527 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -38.944 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: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -123.828730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.828730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.828730 (E_RNA) where: Base-Base interactions energy: -41.529 where: short stacking energy: -22.745 Base-Backbone interact. energy: -0.437 local terms energy: -81.862593 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: 11.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -562.393879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.393879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.393879 (E_RNA) where: Base-Base interactions energy: -403.316 where: short stacking energy: -151.358 Base-Backbone interact. energy: -0.024 local terms energy: -159.053369 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -45.557 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: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -565.969451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.969451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.969451 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.460 local terms energy: -162.451095 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -51.288 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -553.755097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.755097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.755097 (E_RNA) where: Base-Base interactions energy: -395.618 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.156 local terms energy: -157.981309 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -541.163402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.163402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.163402 (E_RNA) where: Base-Base interactions energy: -387.774 where: short stacking energy: -150.718 Base-Backbone interact. energy: -0.043 local terms energy: -153.345876 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -535.470214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.470214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.470214 (E_RNA) where: Base-Base interactions energy: -377.625 where: short stacking energy: -150.195 Base-Backbone interact. energy: -0.019 local terms energy: -157.826332 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -48.023 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: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -525.127916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.127916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.127916 (E_RNA) where: Base-Base interactions energy: -373.504 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.008 local terms energy: -151.616226 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -509.609834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.609834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.609834 (E_RNA) where: Base-Base interactions energy: -365.050 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.017 local terms energy: -147.128735 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -516.326761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.326761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.326761 (E_RNA) where: Base-Base interactions energy: -364.614 where: short stacking energy: -138.114 Base-Backbone interact. energy: -0.014 local terms energy: -151.698431 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -46.830 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: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -490.322093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.322093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.322093 (E_RNA) where: Base-Base interactions energy: -356.398 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.028 local terms energy: -133.895979 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -39.483 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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -124.016415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.016415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.016415 (E_RNA) where: Base-Base interactions energy: -56.315 where: short stacking energy: -42.091 Base-Backbone interact. energy: -0.364 local terms energy: -67.337259 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -12.024 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -565.777178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.777178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.777178 (E_RNA) where: Base-Base interactions energy: -395.419 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.005 local terms energy: -170.352736 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -562.036554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.036554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036554 (E_RNA) where: Base-Base interactions energy: -398.390 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.524 local terms energy: -163.123219 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -551.585100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.585100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.585100 (E_RNA) where: Base-Base interactions energy: -394.464 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.078 local terms energy: -157.042909 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -50.643 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: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -548.480023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.480023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.480023 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.575 local terms energy: -146.046666 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -44.339 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: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -528.329406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.329406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.329406 (E_RNA) where: Base-Base interactions energy: -379.991 where: short stacking energy: -146.793 Base-Backbone interact. energy: -0.535 local terms energy: -147.804212 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -516.942951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.942951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.942951 (E_RNA) where: Base-Base interactions energy: -374.812 where: short stacking energy: -147.814 Base-Backbone interact. energy: -0.103 local terms energy: -142.027836 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -519.222900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.222900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.222900 (E_RNA) where: Base-Base interactions energy: -373.708 where: short stacking energy: -143.026 Base-Backbone interact. energy: -0.533 local terms energy: -146.074917 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -505.328058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.328058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.328058 (E_RNA) where: Base-Base interactions energy: -358.644 where: short stacking energy: -136.094 Base-Backbone interact. energy: -0.063 local terms energy: -146.620811 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -40.712 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -473.485416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.485416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.485416 (E_RNA) where: Base-Base interactions energy: -352.020 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.003 local terms energy: -121.462546 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -38.152 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -132.006497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.006497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.006497 (E_RNA) where: Base-Base interactions energy: -58.952 where: short stacking energy: -47.164 Base-Backbone interact. energy: -1.133 local terms energy: -71.921105 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: 1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -569.051630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.051630 (E_RNA) where: Base-Base interactions energy: -393.706 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.157 local terms energy: -175.189152 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -51.517 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -557.727691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.727691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.727691 (E_RNA) where: Base-Base interactions energy: -396.595 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.286 local terms energy: -160.846513 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -48.457 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: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -546.230330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.230330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.230330 (E_RNA) where: Base-Base interactions energy: -384.426 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.123 local terms energy: -161.681940 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -44.494 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: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -545.169553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.169553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.169553 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.060 local terms energy: -153.781186 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -47.047 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: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -527.099462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.099462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.099462 (E_RNA) where: Base-Base interactions energy: -373.698 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.217 local terms energy: -153.184112 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -528.070037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.070037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.070037 (E_RNA) where: Base-Base interactions energy: -372.971 where: short stacking energy: -143.178 Base-Backbone interact. energy: -0.009 local terms energy: -155.090226 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -45.379 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: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -509.790073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.790073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.790073 (E_RNA) where: Base-Base interactions energy: -370.346 where: short stacking energy: -142.870 Base-Backbone interact. energy: 0.133 local terms energy: -139.576807 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -40.639 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: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -505.596063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.596063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.596063 (E_RNA) where: Base-Base interactions energy: -366.253 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.049 local terms energy: -139.764801 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -479.451789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.451789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.451789 (E_RNA) where: Base-Base interactions energy: -349.174 where: short stacking energy: -134.056 Base-Backbone interact. energy: -0.094 local terms energy: -130.183443 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -42.436 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: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -124.527200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.527200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.527200 (E_RNA) where: Base-Base interactions energy: -41.852 where: short stacking energy: -34.339 Base-Backbone interact. energy: 1.252 local terms energy: -83.927553 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: -0.375 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: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -571.632091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.632091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.632091 (E_RNA) where: Base-Base interactions energy: -408.973 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.003 local terms energy: -162.656024 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -50.470 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: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -554.765916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.765916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.765916 (E_RNA) where: Base-Base interactions energy: -393.085 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.001 local terms energy: -161.680177 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -48.875 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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -556.517261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.517261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.517261 (E_RNA) where: Base-Base interactions energy: -399.330 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.003 local terms energy: -157.183590 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -540.801819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.801819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.801819 (E_RNA) where: Base-Base interactions energy: -386.861 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.213 local terms energy: -153.727345 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -47.396 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: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -524.121938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.121938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.121938 (E_RNA) where: Base-Base interactions energy: -379.297 where: short stacking energy: -149.212 Base-Backbone interact. energy: -0.409 local terms energy: -145.745095 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -519.138514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.138514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.138514 (E_RNA) where: Base-Base interactions energy: -374.743 where: short stacking energy: -140.921 Base-Backbone interact. energy: -0.242 local terms energy: -144.153984 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -44.788 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: 301 Temperature: 1.200000 Total energy: -525.868141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.868141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.868141 (E_RNA) where: Base-Base interactions energy: -376.076 where: short stacking energy: -142.640 Base-Backbone interact. energy: -0.014 local terms energy: -149.778425 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -45.159 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: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -482.977311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.977311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.977311 (E_RNA) where: Base-Base interactions energy: -363.469 where: short stacking energy: -130.477 Base-Backbone interact. energy: -0.057 local terms energy: -121.024506 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -39.120 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: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -436.022659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.022659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.022659 (E_RNA) where: Base-Base interactions energy: -307.615 where: short stacking energy: -113.339 Base-Backbone interact. energy: -0.092 local terms energy: -128.315261 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -35.419 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: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -137.097110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.097110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.097110 (E_RNA) where: Base-Base interactions energy: -50.499 where: short stacking energy: -28.643 Base-Backbone interact. energy: -0.477 local terms energy: -86.440108 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: 3.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -569.105764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.105764 (E_RNA) where: Base-Base interactions energy: -404.173 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.124 local terms energy: -165.215872 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -557.952483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.952483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.952483 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.126 local terms energy: -161.745519 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -545.919756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.919756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.919756 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.403 local terms energy: -154.148586 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -45.004 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: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -554.494343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.494343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.494343 (E_RNA) where: Base-Base interactions energy: -391.206 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.000 local terms energy: -163.287901 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -48.022 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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -531.881079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.881079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.881079 (E_RNA) where: Base-Base interactions energy: -385.160 where: short stacking energy: -150.108 Base-Backbone interact. energy: -0.242 local terms energy: -147.802839 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -45.434 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: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -483.435763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.435763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.435763 (E_RNA) where: Base-Base interactions energy: -353.886 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.295 local terms energy: -129.254682 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -503.945466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.945466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.945466 (E_RNA) where: Base-Base interactions energy: -366.686 where: short stacking energy: -149.822 Base-Backbone interact. energy: -0.069 local terms energy: -137.190064 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -48.117 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -459.198046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.198046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.198046 (E_RNA) where: Base-Base interactions energy: -336.224 where: short stacking energy: -136.417 Base-Backbone interact. energy: -0.035 local terms energy: -122.938536 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -38.673 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: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -444.959280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.959280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.959280 (E_RNA) where: Base-Base interactions energy: -330.956 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.006 local terms energy: -113.998013 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -35.180 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: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -126.328638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.328638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.328638 (E_RNA) where: Base-Base interactions energy: -46.086 where: short stacking energy: -31.886 Base-Backbone interact. energy: -0.200 local terms energy: -80.289878 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -573.871847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.871847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.871847 (E_RNA) where: Base-Base interactions energy: -404.773 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.042 local terms energy: -169.057139 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -49.537 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: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -554.634589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.634589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.634589 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.000 local terms energy: -153.809450 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.835 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: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -547.898647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.898647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.898647 (E_RNA) where: Base-Base interactions energy: -395.246 where: short stacking energy: -151.977 Base-Backbone interact. energy: -1.390 local terms energy: -151.262788 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -546.872363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.872363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.872363 (E_RNA) where: Base-Base interactions energy: -386.145 where: short stacking energy: -151.144 Base-Backbone interact. energy: -0.001 local terms energy: -160.726591 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -48.041 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: 303 Temperature: 1.100000 Total energy: -537.127465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.127465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.127465 (E_RNA) where: Base-Base interactions energy: -393.713 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.413 local terms energy: -143.001749 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -46.340 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: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -515.994433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.994433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.994433 (E_RNA) where: Base-Base interactions energy: -379.368 where: short stacking energy: -151.957 Base-Backbone interact. energy: 0.011 local terms energy: -136.637571 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.133 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: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -491.145649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.145649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.145649 (E_RNA) where: Base-Base interactions energy: -362.552 where: short stacking energy: -136.508 Base-Backbone interact. energy: -0.103 local terms energy: -128.491152 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -40.037 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: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -469.621349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.621349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.621349 (E_RNA) where: Base-Base interactions energy: -328.857 where: short stacking energy: -125.490 Base-Backbone interact. energy: -0.117 local terms energy: -140.647039 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -34.835 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: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -419.452151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.452151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.452151 (E_RNA) where: Base-Base interactions energy: -297.156 where: short stacking energy: -112.870 Base-Backbone interact. energy: 1.781 local terms energy: -124.076603 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -31.781 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: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -133.416396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.416396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.416396 (E_RNA) where: Base-Base interactions energy: -39.965 where: short stacking energy: -31.613 Base-Backbone interact. energy: -0.246 local terms energy: -93.700972 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -559.978561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.978561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.978561 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.028 local terms energy: -159.027969 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -548.026200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.026200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.026200 (E_RNA) where: Base-Base interactions energy: -391.146 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.002 local terms energy: -156.878506 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -540.607409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.607409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.607409 (E_RNA) where: Base-Base interactions energy: -389.586 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.309 local terms energy: -150.712538 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -44.834 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: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -538.925988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.925988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.925988 (E_RNA) where: Base-Base interactions energy: -382.656 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.001 local terms energy: -156.268469 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -43.785 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: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -523.632978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.632978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.632978 (E_RNA) where: Base-Base interactions energy: -379.637 where: short stacking energy: -144.136 Base-Backbone interact. energy: -0.756 local terms energy: -143.240151 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -522.902170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.902170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.902170 (E_RNA) where: Base-Base interactions energy: -375.663 where: short stacking energy: -144.256 Base-Backbone interact. energy: -0.175 local terms energy: -147.064029 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -45.868 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: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -476.877606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.877606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.877606 (E_RNA) where: Base-Base interactions energy: -349.463 where: short stacking energy: -137.214 Base-Backbone interact. energy: -0.036 local terms energy: -127.751044 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -506.112855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.112855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.112855 (E_RNA) where: Base-Base interactions energy: -381.402 where: short stacking energy: -146.660 Base-Backbone interact. energy: -0.302 local terms energy: -124.754831 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -425.958453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.958453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.958453 (E_RNA) where: Base-Base interactions energy: -305.106 where: short stacking energy: -112.786 Base-Backbone interact. energy: 0.298 local terms energy: -121.150870 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -31.412 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: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -122.279615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.279615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.279615 (E_RNA) where: Base-Base interactions energy: -48.940 where: short stacking energy: -35.182 Base-Backbone interact. energy: 0.853 local terms energy: -76.287864 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: 5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -566.982084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.982084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.982084 (E_RNA) where: Base-Base interactions energy: -405.780 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.166 local terms energy: -161.035116 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -552.200040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.200040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.200040 (E_RNA) where: Base-Base interactions energy: -395.033 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.615 local terms energy: -156.552549 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.820 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: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -538.087253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.087253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.087253 (E_RNA) where: Base-Base interactions energy: -386.647 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.006 local terms energy: -151.434909 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -46.455 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -544.659040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.659040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.659040 (E_RNA) where: Base-Base interactions energy: -396.366 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.002 local terms energy: -148.290801 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.210 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: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -530.700786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.700786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.700786 (E_RNA) where: Base-Base interactions energy: -385.062 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.043 local terms energy: -145.595580 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -494.001188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.001188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.001188 (E_RNA) where: Base-Base interactions energy: -350.821 where: short stacking energy: -131.571 Base-Backbone interact. energy: -0.073 local terms energy: -143.212639 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -520.637416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.637416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.637416 (E_RNA) where: Base-Base interactions energy: -379.636 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.020 local terms energy: -140.981212 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -45.140 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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -496.508217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.508217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.508217 (E_RNA) where: Base-Base interactions energy: -356.168 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.003 local terms energy: -140.337008 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -41.631 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: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -485.688838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.688838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.688838 (E_RNA) where: Base-Base interactions energy: -348.529 where: short stacking energy: -131.669 Base-Backbone interact. energy: -0.048 local terms energy: -137.111587 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -38.738 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: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -142.861053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.861053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.861053 (E_RNA) where: Base-Base interactions energy: -61.365 where: short stacking energy: -37.010 Base-Backbone interact. energy: 0.495 local terms energy: -81.991097 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -2.236 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: 306 Temperature: 0.900000 Total energy: -569.808970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.808970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.808970 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.240 local terms energy: -164.092640 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -50.916 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: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -558.214635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.214635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.214635 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.003 local terms energy: -157.434317 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -49.113 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: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -543.430669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.430669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.430669 (E_RNA) where: Base-Base interactions energy: -389.572 where: short stacking energy: -150.161 Base-Backbone interact. energy: -0.770 local terms energy: -153.088507 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -47.173 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -534.685088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.685088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685088 (E_RNA) where: Base-Base interactions energy: -387.205 where: short stacking energy: -149.821 Base-Backbone interact. energy: -0.218 local terms energy: -147.262372 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -47.096 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: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -531.345947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.345947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.345947 (E_RNA) where: Base-Base interactions energy: -376.557 where: short stacking energy: -146.527 Base-Backbone interact. energy: -0.003 local terms energy: -154.785052 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -473.729243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.729243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.729243 (E_RNA) where: Base-Base interactions energy: -336.371 where: short stacking energy: -131.943 Base-Backbone interact. energy: -0.119 local terms energy: -137.239106 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -497.460561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.460561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.460561 (E_RNA) where: Base-Base interactions energy: -345.796 where: short stacking energy: -134.093 Base-Backbone interact. energy: -0.005 local terms energy: -151.659925 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -42.042 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -507.040434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.040434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.040434 (E_RNA) where: Base-Base interactions energy: -369.970 where: short stacking energy: -138.781 Base-Backbone interact. energy: -0.215 local terms energy: -136.856188 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -44.171 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: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -476.565192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.565192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.565192 (E_RNA) where: Base-Base interactions energy: -347.308 where: short stacking energy: -142.400 Base-Backbone interact. energy: -0.012 local terms energy: -129.245097 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -40.259 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: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -137.970066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.970066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.970066 (E_RNA) where: Base-Base interactions energy: -58.672 where: short stacking energy: -41.224 Base-Backbone interact. energy: -0.467 local terms energy: -78.831089 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: 5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -560.471131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.471131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.471131 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.033 local terms energy: -162.073067 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -554.525539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.525539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.525539 (E_RNA) where: Base-Base interactions energy: -393.464 where: short stacking energy: -155.719 Base-Backbone interact. energy: -0.002 local terms energy: -161.059963 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -543.082655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.082655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.082655 (E_RNA) where: Base-Base interactions energy: -392.576 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.021 local terms energy: -150.486632 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -45.167 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: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -530.008419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.008419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.008419 (E_RNA) where: Base-Base interactions energy: -377.888 where: short stacking energy: -145.048 Base-Backbone interact. energy: -0.059 local terms energy: -152.061792 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -45.163 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: 307 Temperature: 1.100000 Total energy: -521.748792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.748792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.748792 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.077 local terms energy: -143.755721 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -46.680 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -500.572825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.572825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.572825 (E_RNA) where: Base-Base interactions energy: -363.812 where: short stacking energy: -144.357 Base-Backbone interact. energy: -0.123 local terms energy: -136.638168 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -499.232218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.232218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.232218 (E_RNA) where: Base-Base interactions energy: -357.307 where: short stacking energy: -130.868 Base-Backbone interact. energy: 0.213 local terms energy: -142.138174 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -42.767 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: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -498.458635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.458635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.458635 (E_RNA) where: Base-Base interactions energy: -360.027 where: short stacking energy: -139.300 Base-Backbone interact. energy: 1.050 local terms energy: -139.481239 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -40.819 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: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -448.974482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.974482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.974482 (E_RNA) where: Base-Base interactions energy: -311.695 where: short stacking energy: -122.300 Base-Backbone interact. energy: -0.392 local terms energy: -137.615745 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -136.868087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.868087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.868087 (E_RNA) where: Base-Base interactions energy: -48.393 where: short stacking energy: -30.758 Base-Backbone interact. energy: -1.460 local terms energy: -87.015183 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -564.471028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.471028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.471028 (E_RNA) where: Base-Base interactions energy: -398.647 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.272 local terms energy: -165.552666 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.151 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: 308 Temperature: 0.950000 Total energy: -560.549344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.549344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.549344 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.002 local terms energy: -159.330825 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.441 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: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -549.420592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.420592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.420592 (E_RNA) where: Base-Base interactions energy: -398.056 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.002 local terms energy: -151.362629 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -538.369756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.369756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.369756 (E_RNA) where: Base-Base interactions energy: -387.105 where: short stacking energy: -149.409 Base-Backbone interact. energy: -0.575 local terms energy: -150.689614 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -523.994372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.994372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.994372 (E_RNA) where: Base-Base interactions energy: -381.484 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.081 local terms energy: -142.429110 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -46.280 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: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -518.585240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.585240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.585240 (E_RNA) where: Base-Base interactions energy: -378.654 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.244 local terms energy: -139.687237 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -43.280 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: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -492.974526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.974526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.974526 (E_RNA) where: Base-Base interactions energy: -352.632 where: short stacking energy: -134.460 Base-Backbone interact. energy: -0.112 local terms energy: -140.439653 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -504.660138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.660138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.660138 (E_RNA) where: Base-Base interactions energy: -365.953 where: short stacking energy: -144.665 Base-Backbone interact. energy: -0.479 local terms energy: -138.228372 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -40.787 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: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -414.718510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.718510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.718510 (E_RNA) where: Base-Base interactions energy: -296.718 where: short stacking energy: -112.045 Base-Backbone interact. energy: -0.802 local terms energy: -117.405657 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -143.102248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.102248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.102248 (E_RNA) where: Base-Base interactions energy: -61.429 where: short stacking energy: -38.239 Base-Backbone interact. energy: 0.178 local terms energy: -81.851406 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -2.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -569.884177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.884177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.884177 (E_RNA) where: Base-Base interactions energy: -407.619 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.050 local terms energy: -162.215117 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -47.855 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: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -548.548642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.548642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.548642 (E_RNA) where: Base-Base interactions energy: -402.705 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.003 local terms energy: -145.840605 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -556.350551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.350551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.350551 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.008 local terms energy: -161.719518 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -47.964 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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -513.897585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.897585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.897585 (E_RNA) where: Base-Base interactions energy: -369.795 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.003 local terms energy: -144.542548 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -537.330588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.330588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.330588 (E_RNA) where: Base-Base interactions energy: -391.049 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.556 local terms energy: -145.725405 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -485.217882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.217882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.217882 (E_RNA) where: Base-Base interactions energy: -348.134 where: short stacking energy: -137.747 Base-Backbone interact. energy: -0.076 local terms energy: -137.007207 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -43.232 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: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -495.954119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.954119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.954119 (E_RNA) where: Base-Base interactions energy: -354.374 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.016 local terms energy: -141.563931 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -490.111721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.111721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.111721 (E_RNA) where: Base-Base interactions energy: -348.557 where: short stacking energy: -142.542 Base-Backbone interact. energy: -0.001 local terms energy: -141.553212 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -41.426 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: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -473.997731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.997731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.997731 (E_RNA) where: Base-Base interactions energy: -344.415 where: short stacking energy: -125.319 Base-Backbone interact. energy: -0.283 local terms energy: -129.855639 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -119.529358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.529358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.529358 (E_RNA) where: Base-Base interactions energy: -42.685 where: short stacking energy: -27.938 Base-Backbone interact. energy: -0.561 local terms energy: -76.282968 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: 3.422 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: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -557.690732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.690732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.690732 (E_RNA) where: Base-Base interactions energy: -399.308 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.318 local terms energy: -158.065125 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -46.424 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: 310 Temperature: 0.950000 Total energy: -558.086672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.086672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.086672 (E_RNA) where: Base-Base interactions energy: -400.330 where: short stacking energy: -149.818 Base-Backbone interact. energy: -0.644 local terms energy: -157.112242 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -554.949815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.949815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.949815 (E_RNA) where: Base-Base interactions energy: -397.999 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.002 local terms energy: -156.948505 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -533.842169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.842169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.842169 (E_RNA) where: Base-Base interactions energy: -380.560 where: short stacking energy: -143.771 Base-Backbone interact. energy: -0.046 local terms energy: -154.369955 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -539.731907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.731907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.731907 (E_RNA) where: Base-Base interactions energy: -390.735 where: short stacking energy: -152.730 Base-Backbone interact. energy: -0.001 local terms energy: -148.996448 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -485.918178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.918178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.918178 (E_RNA) where: Base-Base interactions energy: -344.758 where: short stacking energy: -134.419 Base-Backbone interact. energy: -0.109 local terms energy: -141.146301 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -500.709044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.709044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.709044 (E_RNA) where: Base-Base interactions energy: -370.116 where: short stacking energy: -136.201 Base-Backbone interact. energy: -0.099 local terms energy: -130.500634 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -490.253832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.253832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.253832 (E_RNA) where: Base-Base interactions energy: -347.953 where: short stacking energy: -136.038 Base-Backbone interact. energy: 1.188 local terms energy: -143.885858 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -481.120560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.120560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.120560 (E_RNA) where: Base-Base interactions energy: -341.744 where: short stacking energy: -131.690 Base-Backbone interact. energy: -0.463 local terms energy: -138.912861 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -42.906 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -130.795642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.795642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.795642 (E_RNA) where: Base-Base interactions energy: -54.338 where: short stacking energy: -38.792 Base-Backbone interact. energy: 1.188 local terms energy: -77.692722 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: 8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -562.429291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.429291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.429291 (E_RNA) where: Base-Base interactions energy: -395.590 where: short stacking energy: -160.934 Base-Backbone interact. energy: 1.744 local terms energy: -168.583166 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -557.487702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.487702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487702 (E_RNA) where: Base-Base interactions energy: -402.554 where: short stacking energy: -159.926 Base-Backbone interact. energy: -0.002 local terms energy: -154.932372 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.413 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: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -547.043617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.043617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.043617 (E_RNA) where: Base-Base interactions energy: -393.653 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.159 local terms energy: -153.231899 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -43.913 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: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -539.026981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.026981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.026981 (E_RNA) where: Base-Base interactions energy: -385.117 where: short stacking energy: -146.966 Base-Backbone interact. energy: -0.079 local terms energy: -154.887086 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -44.476 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: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -536.233779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.233779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.233779 (E_RNA) where: Base-Base interactions energy: -382.815 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.149 local terms energy: -153.269559 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -513.624255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.624255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.624255 (E_RNA) where: Base-Base interactions energy: -366.143 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.144 local terms energy: -147.337359 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -500.959681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.959681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.959681 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.001 local terms energy: -131.936806 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -516.036888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.036888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.036888 (E_RNA) where: Base-Base interactions energy: -374.128 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.203 local terms energy: -141.706151 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -45.965 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: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -473.779451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.779451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.779451 (E_RNA) where: Base-Base interactions energy: -338.407 where: short stacking energy: -127.959 Base-Backbone interact. energy: -0.623 local terms energy: -136.474753 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -123.904279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.904279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.904279 (E_RNA) where: Base-Base interactions energy: -37.429 where: short stacking energy: -31.556 Base-Backbone interact. energy: -1.282 local terms energy: -85.192504 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: 2.000 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: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -555.173749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.173749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173749 (E_RNA) where: Base-Base interactions energy: -393.662 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.060 local terms energy: -161.452436 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -46.271 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: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -556.712119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.712119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.712119 (E_RNA) where: Base-Base interactions energy: -392.726 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.000 local terms energy: -163.985742 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -536.036456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.036456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.036456 (E_RNA) where: Base-Base interactions energy: -381.135 where: short stacking energy: -147.653 Base-Backbone interact. energy: -0.280 local terms energy: -155.814514 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -545.284825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.284825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.284825 (E_RNA) where: Base-Base interactions energy: -393.331 where: short stacking energy: -146.658 Base-Backbone interact. energy: -0.869 local terms energy: -151.085100 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -46.924 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -525.810123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.810123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.810123 (E_RNA) where: Base-Base interactions energy: -368.253 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.009 local terms energy: -157.547756 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -46.294 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: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -534.027947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.027947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.027947 (E_RNA) where: Base-Base interactions energy: -383.757 where: short stacking energy: -145.180 Base-Backbone interact. energy: -0.326 local terms energy: -149.944216 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -46.875 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: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -507.931822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.931822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.931822 (E_RNA) where: Base-Base interactions energy: -366.779 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.101 local terms energy: -141.483831 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -520.976813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.976813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.976813 (E_RNA) where: Base-Base interactions energy: -371.166 where: short stacking energy: -144.101 Base-Backbone interact. energy: -0.001 local terms energy: -149.809424 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -47.844 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: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -438.288995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.288995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.288995 (E_RNA) where: Base-Base interactions energy: -314.588 where: short stacking energy: -124.054 Base-Backbone interact. energy: -0.848 local terms energy: -122.853219 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -35.554 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: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -137.331045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.331045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.331045 (E_RNA) where: Base-Base interactions energy: -43.404 where: short stacking energy: -26.824 Base-Backbone interact. energy: -1.876 local terms energy: -92.050995 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: 1.696 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: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -558.940317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.940317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.940317 (E_RNA) where: Base-Base interactions energy: -394.824 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.006 local terms energy: -164.110205 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -45.463 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: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -564.354534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.354534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.354534 (E_RNA) where: Base-Base interactions energy: -400.729 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.003 local terms energy: -163.623196 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -48.857 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: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -555.401243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.401243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.401243 (E_RNA) where: Base-Base interactions energy: -395.017 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.158 local terms energy: -160.225892 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -51.198 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: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -532.693304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.693304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.693304 (E_RNA) where: Base-Base interactions energy: -383.929 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.239 local terms energy: -148.525818 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -44.146 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: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -531.844383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.844383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.844383 (E_RNA) where: Base-Base interactions energy: -379.602 where: short stacking energy: -148.963 Base-Backbone interact. energy: -0.152 local terms energy: -152.089879 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -45.242 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: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -526.011789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.011789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.011789 (E_RNA) where: Base-Base interactions energy: -378.873 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.001 local terms energy: -147.138240 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -503.533631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.533631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.533631 (E_RNA) where: Base-Base interactions energy: -370.002 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.217 local terms energy: -133.807484 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -516.851811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.851811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.851811 (E_RNA) where: Base-Base interactions energy: -369.773 where: short stacking energy: -144.005 Base-Backbone interact. energy: -0.014 local terms energy: -147.065224 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -44.698 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: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -443.041692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.041692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.041692 (E_RNA) where: Base-Base interactions energy: -310.042 where: short stacking energy: -118.543 Base-Backbone interact. energy: -0.322 local terms energy: -132.677699 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -37.626 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: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -126.492116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.492116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.492116 (E_RNA) where: Base-Base interactions energy: -49.771 where: short stacking energy: -35.955 Base-Backbone interact. energy: -0.534 local terms energy: -76.186842 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: 2.454 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: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -563.841425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.841425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.841425 (E_RNA) where: Base-Base interactions energy: -411.473 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.002 local terms energy: -152.366116 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -46.782 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: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -551.716828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.716828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.716828 (E_RNA) where: Base-Base interactions energy: -395.167 where: short stacking energy: -148.761 Base-Backbone interact. energy: -0.598 local terms energy: -156.767964 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -548.881427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.881427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.881427 (E_RNA) where: Base-Base interactions energy: -394.396 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.004 local terms energy: -154.731244 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -540.623356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.623356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.623356 (E_RNA) where: Base-Base interactions energy: -393.568 where: short stacking energy: -153.049 Base-Backbone interact. energy: 1.003 local terms energy: -148.058554 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -47.627 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: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -539.286326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.286326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.286326 (E_RNA) where: Base-Base interactions energy: -394.844 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.330 local terms energy: -144.210747 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -526.695282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.695282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.695282 (E_RNA) where: Base-Base interactions energy: -382.432 where: short stacking energy: -148.150 Base-Backbone interact. energy: -0.046 local terms energy: -144.217880 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -514.561535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.561535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.561535 (E_RNA) where: Base-Base interactions energy: -367.855 where: short stacking energy: -136.979 Base-Backbone interact. energy: -0.044 local terms energy: -147.155102 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -511.808817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.808817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.808817 (E_RNA) where: Base-Base interactions energy: -376.186 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.124 local terms energy: -135.498415 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -44.650 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: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -475.999227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.999227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.999227 (E_RNA) where: Base-Base interactions energy: -341.665 where: short stacking energy: -133.923 Base-Backbone interact. energy: -0.004 local terms energy: -134.728131 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -121.116457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.116457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.116457 (E_RNA) where: Base-Base interactions energy: -32.978 where: short stacking energy: -21.418 Base-Backbone interact. energy: -0.138 local terms energy: -88.000472 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: 3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -564.503961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.503961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.503961 (E_RNA) where: Base-Base interactions energy: -403.527 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.000 local terms energy: -160.976073 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -560.270075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.270075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.270075 (E_RNA) where: Base-Base interactions energy: -399.632 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.160 local terms energy: -160.477535 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.873 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: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -553.427320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.427320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.427320 (E_RNA) where: Base-Base interactions energy: -393.648 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.614 local terms energy: -159.165049 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -548.420097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.420097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.420097 (E_RNA) where: Base-Base interactions energy: -401.255 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.005 local terms energy: -147.781668 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -535.886153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.886153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.886153 (E_RNA) where: Base-Base interactions energy: -387.243 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.039 local terms energy: -148.663326 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -522.323585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.323585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.323585 (E_RNA) where: Base-Base interactions energy: -376.996 where: short stacking energy: -141.863 Base-Backbone interact. energy: -0.042 local terms energy: -145.286098 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -506.848463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.848463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.848463 (E_RNA) where: Base-Base interactions energy: -359.709 where: short stacking energy: -133.762 Base-Backbone interact. energy: -0.066 local terms energy: -147.072655 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -489.541502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.541502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.541502 (E_RNA) where: Base-Base interactions energy: -358.003 where: short stacking energy: -137.357 Base-Backbone interact. energy: 0.812 local terms energy: -132.351145 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -40.423 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: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -469.460009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.460009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.460009 (E_RNA) where: Base-Base interactions energy: -331.338 where: short stacking energy: -133.312 Base-Backbone interact. energy: -0.044 local terms energy: -138.077863 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -42.463 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -122.286853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.286853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.286853 (E_RNA) where: Base-Base interactions energy: -50.432 where: short stacking energy: -32.429 Base-Backbone interact. energy: 1.888 local terms energy: -73.742676 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -0.085 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: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -557.394418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.394418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.394418 (E_RNA) where: Base-Base interactions energy: -400.094 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.009 local terms energy: -157.291365 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -562.566589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.566589 (E_RNA) where: Base-Base interactions energy: -404.299 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.009 local terms energy: -158.847742 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -548.901077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.901077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.901077 (E_RNA) where: Base-Base interactions energy: -393.667 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.002 local terms energy: -155.232425 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -539.012842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.012842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.012842 (E_RNA) where: Base-Base interactions energy: -387.280 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.003 local terms energy: -151.730582 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -47.303 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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -541.180730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.180730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.180730 (E_RNA) where: Base-Base interactions energy: -388.786 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.001 local terms energy: -152.394173 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -523.980996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.980996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.980996 (E_RNA) where: Base-Base interactions energy: -379.693 where: short stacking energy: -144.443 Base-Backbone interact. energy: -0.283 local terms energy: -144.004977 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -42.677 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: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -516.192015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.192015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.192015 (E_RNA) where: Base-Base interactions energy: -369.418 where: short stacking energy: -145.819 Base-Backbone interact. energy: -0.053 local terms energy: -146.720948 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -47.390 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: 316 Temperature: 1.250000 Total energy: -509.757215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.757215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.757215 (E_RNA) where: Base-Base interactions energy: -376.282 where: short stacking energy: -143.429 Base-Backbone interact. energy: 1.479 local terms energy: -134.954086 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -44.763 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: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -451.881271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.881271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.881271 (E_RNA) where: Base-Base interactions energy: -327.293 where: short stacking energy: -129.316 Base-Backbone interact. energy: -0.161 local terms energy: -124.667891 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -126.407803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.407803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.407803 (E_RNA) where: Base-Base interactions energy: -38.429 where: short stacking energy: -29.402 Base-Backbone interact. energy: -0.625 local terms energy: -88.074703 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -561.533152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.533152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.533152 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.002 local terms energy: -161.012518 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -47.731 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: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -542.778716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.778716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.778716 (E_RNA) where: Base-Base interactions energy: -389.205 where: short stacking energy: -140.978 Base-Backbone interact. energy: -0.848 local terms energy: -152.725199 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -542.157779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.157779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.157779 (E_RNA) where: Base-Base interactions energy: -392.448 where: short stacking energy: -152.806 Base-Backbone interact. energy: -0.751 local terms energy: -151.009649 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -548.037739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.037739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.037739 (E_RNA) where: Base-Base interactions energy: -391.341 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.001 local terms energy: -156.695692 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.030 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: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -533.554112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.554112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.554112 (E_RNA) where: Base-Base interactions energy: -393.012 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.715 local terms energy: -139.827240 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -46.932 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: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -511.621396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.621396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.621396 (E_RNA) where: Base-Base interactions energy: -375.052 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.374 local terms energy: -136.195635 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -526.147065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.147065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.147065 (E_RNA) where: Base-Base interactions energy: -378.976 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.001 local terms energy: -147.170388 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -501.178441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.178441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.178441 (E_RNA) where: Base-Base interactions energy: -370.893 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.059 local terms energy: -130.225869 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -445.897091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.897091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.897091 (E_RNA) where: Base-Base interactions energy: -320.238 where: short stacking energy: -122.699 Base-Backbone interact. energy: -0.235 local terms energy: -125.752819 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -136.691517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.691517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.691517 (E_RNA) where: Base-Base interactions energy: -68.144 where: short stacking energy: -26.835 Base-Backbone interact. energy: 1.533 local terms energy: -70.919461 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: 4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -565.663332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.663332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663332 (E_RNA) where: Base-Base interactions energy: -398.616 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.330 local terms energy: -166.717529 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -51.162 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: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -563.168287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.168287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.168287 (E_RNA) where: Base-Base interactions energy: -398.915 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.000 local terms energy: -164.252557 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -547.151777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.151777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.151777 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.902 local terms energy: -147.086596 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -533.971741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.971741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.971741 (E_RNA) where: Base-Base interactions energy: -382.262 where: short stacking energy: -147.286 Base-Backbone interact. energy: -0.061 local terms energy: -151.736804 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -535.211276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.211276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.211276 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.012 local terms energy: -150.514211 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -46.186 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -526.862861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.862861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.862861 (E_RNA) where: Base-Base interactions energy: -384.450 where: short stacking energy: -141.753 Base-Backbone interact. energy: -0.077 local terms energy: -142.336221 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -513.711758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.711758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.711758 (E_RNA) where: Base-Base interactions energy: -373.858 where: short stacking energy: -142.826 Base-Backbone interact. energy: -0.165 local terms energy: -140.499579 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -514.713009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.713009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.713009 (E_RNA) where: Base-Base interactions energy: -376.182 where: short stacking energy: -146.278 Base-Backbone interact. energy: -0.234 local terms energy: -138.297255 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -43.051 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: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -443.834432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.834432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.834432 (E_RNA) where: Base-Base interactions energy: -328.302 where: short stacking energy: -116.538 Base-Backbone interact. energy: -0.239 local terms energy: -115.293840 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -36.051 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: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -135.710164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.710164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.710164 (E_RNA) where: Base-Base interactions energy: -40.487 where: short stacking energy: -38.074 Base-Backbone interact. energy: -0.789 local terms energy: -94.434203 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: 1.500 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: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -561.720704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.720704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.720704 (E_RNA) where: Base-Base interactions energy: -400.577 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.005 local terms energy: -161.138691 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -554.982749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.982749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.982749 (E_RNA) where: Base-Base interactions energy: -399.897 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.001 local terms energy: -156.020067 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -542.731564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.731564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.731564 (E_RNA) where: Base-Base interactions energy: -387.234 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.008 local terms energy: -155.490222 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -545.079108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.079108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.079108 (E_RNA) where: Base-Base interactions energy: -388.370 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.002 local terms energy: -156.706426 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -531.185192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.185192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.185192 (E_RNA) where: Base-Base interactions energy: -381.427 where: short stacking energy: -140.895 Base-Backbone interact. energy: -0.074 local terms energy: -149.684545 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -46.672 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: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -528.219951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.219951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.219951 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.010 local terms energy: -139.032577 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -525.887072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.887072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.887072 (E_RNA) where: Base-Base interactions energy: -379.438 where: short stacking energy: -151.837 Base-Backbone interact. energy: -0.039 local terms energy: -146.410335 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -45.345 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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -504.760386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.760386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.760386 (E_RNA) where: Base-Base interactions energy: -361.079 where: short stacking energy: -132.810 Base-Backbone interact. energy: -0.449 local terms energy: -143.232871 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -44.421 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: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -445.449933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.449933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.449933 (E_RNA) where: Base-Base interactions energy: -326.240 where: short stacking energy: -127.239 Base-Backbone interact. energy: -0.293 local terms energy: -118.917304 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -37.603 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -125.778558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.778558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.778558 (E_RNA) where: Base-Base interactions energy: -45.496 where: short stacking energy: -28.531 Base-Backbone interact. energy: -0.293 local terms energy: -79.989125 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: 8.823 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -553.081735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.081735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081735 (E_RNA) where: Base-Base interactions energy: -397.676 where: short stacking energy: -151.715 Base-Backbone interact. energy: -0.002 local terms energy: -155.403360 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -46.554 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: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -560.174836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.174836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.174836 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -147.589 Base-Backbone interact. energy: -0.010 local terms energy: -162.725195 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -51.306 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: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -553.245607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.245607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.245607 (E_RNA) where: Base-Base interactions energy: -394.952 where: short stacking energy: -152.016 Base-Backbone interact. energy: -0.314 local terms energy: -157.979026 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -47.302 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: 320 Temperature: 1.050000 Total energy: -534.513991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.513991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.513991 (E_RNA) where: Base-Base interactions energy: -387.418 where: short stacking energy: -148.581 Base-Backbone interact. energy: 0.550 local terms energy: -148.581963 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -546.803773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.803773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.803773 (E_RNA) where: Base-Base interactions energy: -393.141 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.002 local terms energy: -156.847213 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -525.253233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.253233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.253233 (E_RNA) where: Base-Base interactions energy: -371.354 where: short stacking energy: -135.962 Base-Backbone interact. energy: 0.133 local terms energy: -154.032260 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -519.209807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.209807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.209807 (E_RNA) where: Base-Base interactions energy: -377.146 where: short stacking energy: -147.158 Base-Backbone interact. energy: -0.003 local terms energy: -142.060996 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -507.727738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.727738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.727738 (E_RNA) where: Base-Base interactions energy: -370.455 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.580 local terms energy: -137.681022 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -432.298775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.298775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.298775 (E_RNA) where: Base-Base interactions energy: -315.923 where: short stacking energy: -121.371 Base-Backbone interact. energy: 0.176 local terms energy: -116.785398 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -128.102728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.102728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.102728 (E_RNA) where: Base-Base interactions energy: -44.469 where: short stacking energy: -40.001 Base-Backbone interact. energy: -0.358 local terms energy: -83.276109 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: 0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -560.219441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.219441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.219441 (E_RNA) where: Base-Base interactions energy: -388.847 where: short stacking energy: -147.400 Base-Backbone interact. energy: -0.609 local terms energy: -170.763528 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -49.023 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: 321 Temperature: 0.950000 Total energy: -548.855835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.855835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.855835 (E_RNA) where: Base-Base interactions energy: -393.655 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.233 local terms energy: -154.968446 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -47.389 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: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -549.064553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.064553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.064553 (E_RNA) where: Base-Base interactions energy: -391.986 where: short stacking energy: -150.718 Base-Backbone interact. energy: -0.040 local terms energy: -157.051094 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -528.707572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.707572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.707572 (E_RNA) where: Base-Base interactions energy: -382.775 where: short stacking energy: -143.842 Base-Backbone interact. energy: -0.404 local terms energy: -145.528324 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -545.800765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.800765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.800765 (E_RNA) where: Base-Base interactions energy: -382.904 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.437 local terms energy: -162.555112 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -524.244815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.244815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.244815 (E_RNA) where: Base-Base interactions energy: -384.937 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.018 local terms energy: -139.289744 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -42.920 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: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -504.793065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.793065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.793065 (E_RNA) where: Base-Base interactions energy: -365.151 where: short stacking energy: -141.996 Base-Backbone interact. energy: -0.002 local terms energy: -139.640260 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -498.165473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.165473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.165473 (E_RNA) where: Base-Base interactions energy: -367.875 where: short stacking energy: -139.819 Base-Backbone interact. energy: -0.042 local terms energy: -130.248780 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -40.907 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: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -452.005101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.005101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.005101 (E_RNA) where: Base-Base interactions energy: -327.239 where: short stacking energy: -124.462 Base-Backbone interact. energy: -0.212 local terms energy: -124.610492 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -133.938559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.938559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.938559 (E_RNA) where: Base-Base interactions energy: -38.547 where: short stacking energy: -36.541 Base-Backbone interact. energy: 0.636 local terms energy: -96.027385 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -557.082232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.082232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.082232 (E_RNA) where: Base-Base interactions energy: -391.000 where: short stacking energy: -149.297 Base-Backbone interact. energy: -0.009 local terms energy: -166.073093 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -565.727948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.727948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.727948 (E_RNA) where: Base-Base interactions energy: -403.888 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.042 local terms energy: -161.797740 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -50.435 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: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -554.230910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.230910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.230910 (E_RNA) where: Base-Base interactions energy: -391.247 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.004 local terms energy: -162.979937 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -539.680951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.680951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.680951 (E_RNA) where: Base-Base interactions energy: -383.170 where: short stacking energy: -147.249 Base-Backbone interact. energy: -0.288 local terms energy: -156.222214 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -47.777 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: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -524.958592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.958592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.958592 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -141.549 Base-Backbone interact. energy: -0.055 local terms energy: -149.901051 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -529.612900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.612900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.612900 (E_RNA) where: Base-Base interactions energy: -379.667 where: short stacking energy: -149.004 Base-Backbone interact. energy: -0.051 local terms energy: -149.895390 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -45.413 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: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -510.426256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.426256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.426256 (E_RNA) where: Base-Base interactions energy: -376.267 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.057 local terms energy: -134.102875 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -503.174532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.174532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.174532 (E_RNA) where: Base-Base interactions energy: -355.620 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.139 local terms energy: -147.415161 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -484.498348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.498348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.498348 (E_RNA) where: Base-Base interactions energy: -345.955 where: short stacking energy: -135.280 Base-Backbone interact. energy: -0.126 local terms energy: -138.416836 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -41.744 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: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -121.763303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.763303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.763303 (E_RNA) where: Base-Base interactions energy: -43.317 where: short stacking energy: -36.926 Base-Backbone interact. energy: -1.020 local terms energy: -77.459967 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -564.237116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.237116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.237116 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -157.535 Base-Backbone interact. energy: 0.064 local terms energy: -168.009610 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -47.544 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: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -563.014901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.014901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.014901 (E_RNA) where: Base-Base interactions energy: -395.082 where: short stacking energy: -152.764 Base-Backbone interact. energy: -0.609 local terms energy: -170.105576 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.783 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -555.158861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.158861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.158861 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -150.619 Base-Backbone interact. energy: -0.001 local terms energy: -161.224351 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -47.473 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: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -537.601796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.601796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.601796 (E_RNA) where: Base-Base interactions energy: -392.843 where: short stacking energy: -142.982 Base-Backbone interact. energy: -0.368 local terms energy: -144.390166 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -47.563 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: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -535.589875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.589875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.589875 (E_RNA) where: Base-Base interactions energy: -390.258 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.009 local terms energy: -145.323773 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -525.423461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.423461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.423461 (E_RNA) where: Base-Base interactions energy: -373.856 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.052 local terms energy: -151.515954 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -506.792020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.792020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.792020 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.090 local terms energy: -144.887973 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -480.426238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.426238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.426238 (E_RNA) where: Base-Base interactions energy: -358.366 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.024 local terms energy: -123.588197 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -495.989829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.989829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.989829 (E_RNA) where: Base-Base interactions energy: -364.592 where: short stacking energy: -138.016 Base-Backbone interact. energy: -0.038 local terms energy: -131.359861 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -42.331 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: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -123.256057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.256057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.256057 (E_RNA) where: Base-Base interactions energy: -38.825 where: short stacking energy: -34.196 Base-Backbone interact. energy: -0.075 local terms energy: -84.355828 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: 2.239 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: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -560.849503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.849503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.849503 (E_RNA) where: Base-Base interactions energy: -399.497 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.062 local terms energy: -161.291161 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -47.459 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: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -573.218877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.218877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.218877 (E_RNA) where: Base-Base interactions energy: -407.498 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.374 local terms energy: -165.346876 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -48.229 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: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -545.172016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.172016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.172016 (E_RNA) where: Base-Base interactions energy: -393.251 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.001 local terms energy: -151.920150 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -47.583 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: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -539.152490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.152490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.152490 (E_RNA) where: Base-Base interactions energy: -392.082 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.535 local terms energy: -146.536021 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -47.186 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: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -525.509680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.509680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509680 (E_RNA) where: Base-Base interactions energy: -373.170 where: short stacking energy: -145.960 Base-Backbone interact. energy: -0.079 local terms energy: -152.260702 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -44.222 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: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -525.098974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.098974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.098974 (E_RNA) where: Base-Base interactions energy: -377.950 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.014 local terms energy: -147.135167 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -47.479 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -489.292916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.292916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.292916 (E_RNA) where: Base-Base interactions energy: -367.352 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.190 local terms energy: -121.750474 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -496.016410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.016410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.016410 (E_RNA) where: Base-Base interactions energy: -354.813 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.126 local terms energy: -141.077488 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -39.812 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: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -480.551596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.551596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.551596 (E_RNA) where: Base-Base interactions energy: -352.833 where: short stacking energy: -130.391 Base-Backbone interact. energy: -0.108 local terms energy: -127.610957 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -120.844174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.844174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.844174 (E_RNA) where: Base-Base interactions energy: -37.748 where: short stacking energy: -32.481 Base-Backbone interact. energy: -0.239 local terms energy: -82.857882 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: 2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -568.989188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.989188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.989188 (E_RNA) where: Base-Base interactions energy: -405.376 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.165 local terms energy: -163.448670 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -48.734 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: 325 Temperature: 0.950000 Total energy: -567.515662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.515662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.515662 (E_RNA) where: Base-Base interactions energy: -400.870 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.007 local terms energy: -166.638218 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -549.436702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.436702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.436702 (E_RNA) where: Base-Base interactions energy: -394.879 where: short stacking energy: -152.007 Base-Backbone interact. energy: -0.053 local terms energy: -154.504012 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -45.948 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: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -538.947946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.947946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.947946 (E_RNA) where: Base-Base interactions energy: -386.556 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.346 local terms energy: -152.046059 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -524.896909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.896909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.896909 (E_RNA) where: Base-Base interactions energy: -386.079 where: short stacking energy: -150.278 Base-Backbone interact. energy: -0.015 local terms energy: -138.803190 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.558 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: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -517.562515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.562515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.562515 (E_RNA) where: Base-Base interactions energy: -379.061 where: short stacking energy: -147.867 Base-Backbone interact. energy: -0.007 local terms energy: -138.494285 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -512.405350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.405350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.405350 (E_RNA) where: Base-Base interactions energy: -378.604 where: short stacking energy: -146.753 Base-Backbone interact. energy: -0.032 local terms energy: -134.452274 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -503.855327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.855327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.855327 (E_RNA) where: Base-Base interactions energy: -361.925 where: short stacking energy: -142.827 Base-Backbone interact. energy: -0.005 local terms energy: -141.925701 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -44.275 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: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -455.678052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.678052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.678052 (E_RNA) where: Base-Base interactions energy: -326.932 where: short stacking energy: -117.497 Base-Backbone interact. energy: -0.179 local terms energy: -128.566407 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -39.526 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: 325 Temperature: 1.350000 Total energy: -124.755195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.755195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.755195 (E_RNA) where: Base-Base interactions energy: -46.362 where: short stacking energy: -39.356 Base-Backbone interact. energy: -0.380 local terms energy: -79.257406 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -16.866 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: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -567.889220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.889220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.889220 (E_RNA) where: Base-Base interactions energy: -404.761 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.000 local terms energy: -163.127588 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -49.593 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: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -556.876265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.876265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.876265 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.096 local terms energy: -155.858016 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.461 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: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -545.808290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.808290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.808290 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.032 local terms energy: -144.523190 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -540.613224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.613224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.613224 (E_RNA) where: Base-Base interactions energy: -380.713 where: short stacking energy: -144.859 Base-Backbone interact. energy: -0.170 local terms energy: -159.730168 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -47.284 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: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -525.555698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.555698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.555698 (E_RNA) where: Base-Base interactions energy: -373.487 where: short stacking energy: -145.040 Base-Backbone interact. energy: -0.328 local terms energy: -152.838884 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -523.880460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.880460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.880460 (E_RNA) where: Base-Base interactions energy: -388.579 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.004 local terms energy: -135.297459 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -42.412 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: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -513.922414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.922414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.922414 (E_RNA) where: Base-Base interactions energy: -367.317 where: short stacking energy: -145.141 Base-Backbone interact. energy: -0.175 local terms energy: -146.756553 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -495.086530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.086530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.086530 (E_RNA) where: Base-Base interactions energy: -358.434 where: short stacking energy: -136.617 Base-Backbone interact. energy: -0.413 local terms energy: -136.239675 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -43.542 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: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -493.772094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.772094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.772094 (E_RNA) where: Base-Base interactions energy: -350.018 where: short stacking energy: -139.633 Base-Backbone interact. energy: -0.187 local terms energy: -143.567546 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -43.533 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: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -118.541243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.541243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.541243 (E_RNA) where: Base-Base interactions energy: -34.952 where: short stacking energy: -32.461 Base-Backbone interact. energy: -0.470 local terms energy: -83.119190 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: 0.218 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: 327 Temperature: 0.900000 Total energy: -564.199802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.199802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.199802 (E_RNA) where: Base-Base interactions energy: -403.028 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.002 local terms energy: -161.169233 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -47.688 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: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -548.728411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.728411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.728411 (E_RNA) where: Base-Base interactions energy: -393.146 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.000 local terms energy: -155.581712 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.138 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: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -545.604108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.604108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.604108 (E_RNA) where: Base-Base interactions energy: -392.840 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.280 local terms energy: -152.484760 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -46.103 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: 327 Temperature: 1.050000 Total energy: -539.954413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.954413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.954413 (E_RNA) where: Base-Base interactions energy: -392.475 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.004 local terms energy: -147.476038 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -49.271 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: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -531.205497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.205497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.205497 (E_RNA) where: Base-Base interactions energy: -386.476 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.255 local terms energy: -144.574286 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -509.004137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.004137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.004137 (E_RNA) where: Base-Base interactions energy: -380.450 where: short stacking energy: -144.317 Base-Backbone interact. energy: -0.140 local terms energy: -128.414824 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -495.026818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.026818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.026818 (E_RNA) where: Base-Base interactions energy: -359.404 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.006 local terms energy: -138.351040 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -500.181108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.181108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.181108 (E_RNA) where: Base-Base interactions energy: -365.235 where: short stacking energy: -144.716 Base-Backbone interact. energy: -0.016 local terms energy: -134.930263 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -43.738 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: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -500.872163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.872163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.872163 (E_RNA) where: Base-Base interactions energy: -356.475 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.247 local terms energy: -144.149713 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -43.912 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -140.271630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.271630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.271630 (E_RNA) where: Base-Base interactions energy: -67.787 where: short stacking energy: -30.197 Base-Backbone interact. energy: -1.642 local terms energy: -70.842424 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: 9.387 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: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -562.743015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.743015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.743015 (E_RNA) where: Base-Base interactions energy: -399.776 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.002 local terms energy: -162.965029 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -47.724 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: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -551.968256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.968256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.968256 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.004 local terms energy: -154.919883 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -48.531 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: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -557.099496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.099496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.099496 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.492 local terms energy: -157.877145 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -539.188031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.188031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.188031 (E_RNA) where: Base-Base interactions energy: -388.305 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.055 local terms energy: -150.827649 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -46.929 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: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -541.862714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.862714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.862714 (E_RNA) where: Base-Base interactions energy: -383.654 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.252 local terms energy: -157.956931 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -46.060 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: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -510.541202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.541202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.541202 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.318 local terms energy: -128.905418 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.830 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -526.370478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.370478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.370478 (E_RNA) where: Base-Base interactions energy: -381.176 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.684 local terms energy: -144.510927 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -49.356 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: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -514.481455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.481455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.481455 (E_RNA) where: Base-Base interactions energy: -377.094 where: short stacking energy: -145.146 Base-Backbone interact. energy: 2.755 local terms energy: -140.142430 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -45.494 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: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -497.295878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.295878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.295878 (E_RNA) where: Base-Base interactions energy: -365.561 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.080 local terms energy: -131.654613 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -126.671740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.671740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.671740 (E_RNA) where: Base-Base interactions energy: -45.616 where: short stacking energy: -35.528 Base-Backbone interact. energy: -1.316 local terms energy: -79.739875 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -7.400 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -566.911141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.911141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.911141 (E_RNA) where: Base-Base interactions energy: -405.774 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.001 local terms energy: -161.136705 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -565.098197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.098197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.098197 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.140 local terms energy: -157.991686 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -47.288 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -558.289591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.289591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.289591 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.001 local terms energy: -152.279137 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -49.494 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: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -541.884476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.884476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.884476 (E_RNA) where: Base-Base interactions energy: -387.590 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.001 local terms energy: -154.293274 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -550.384871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.384871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.384871 (E_RNA) where: Base-Base interactions energy: -386.895 where: short stacking energy: -150.946 Base-Backbone interact. energy: -0.001 local terms energy: -163.488794 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -49.641 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: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -531.756697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.756697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.756697 (E_RNA) where: Base-Base interactions energy: -378.866 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.038 local terms energy: -152.852545 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -47.753 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: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -517.304606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.304606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.304606 (E_RNA) where: Base-Base interactions energy: -373.522 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.117 local terms energy: -143.687987 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -516.698008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.698008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.698008 (E_RNA) where: Base-Base interactions energy: -373.304 where: short stacking energy: -139.705 Base-Backbone interact. energy: -0.682 local terms energy: -143.184661 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -487.628641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.628641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.628641 (E_RNA) where: Base-Base interactions energy: -353.876 where: short stacking energy: -129.561 Base-Backbone interact. energy: -0.308 local terms energy: -133.444605 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -120.839580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.839580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.839580 (E_RNA) where: Base-Base interactions energy: -58.396 where: short stacking energy: -42.498 Base-Backbone interact. energy: -0.547 local terms energy: -61.896585 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: 5.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -562.771259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.771259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.771259 (E_RNA) where: Base-Base interactions energy: -399.925 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.042 local terms energy: -163.105259 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -558.405843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.405843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.405843 (E_RNA) where: Base-Base interactions energy: -395.397 where: short stacking energy: -156.733 Base-Backbone interact. energy: 0.401 local terms energy: -163.409871 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -542.039582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.039582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.039582 (E_RNA) where: Base-Base interactions energy: -392.038 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.001 local terms energy: -150.000239 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -46.927 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: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -517.518457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.518457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.518457 (E_RNA) where: Base-Base interactions energy: -377.567 where: short stacking energy: -139.077 Base-Backbone interact. energy: -0.089 local terms energy: -141.503737 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -536.074689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.074689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.074689 (E_RNA) where: Base-Base interactions energy: -376.754 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.050 local terms energy: -159.270407 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -536.481293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.481293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.481293 (E_RNA) where: Base-Base interactions energy: -386.140 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.008 local terms energy: -150.333619 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -515.637713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.637713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.637713 (E_RNA) where: Base-Base interactions energy: -367.750 where: short stacking energy: -142.426 Base-Backbone interact. energy: -0.158 local terms energy: -149.617235 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -510.845621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.845621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.845621 (E_RNA) where: Base-Base interactions energy: -367.022 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.127 local terms energy: -144.686593 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -480.481792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.481792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.481792 (E_RNA) where: Base-Base interactions energy: -359.683 where: short stacking energy: -135.523 Base-Backbone interact. energy: -0.005 local terms energy: -120.793755 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -38.680 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: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -124.141612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.141612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.141612 (E_RNA) where: Base-Base interactions energy: -45.219 where: short stacking energy: -32.306 Base-Backbone interact. energy: -0.306 local terms energy: -78.617445 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: 3.797 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: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -565.404017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.404017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.404017 (E_RNA) where: Base-Base interactions energy: -401.862 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.002 local terms energy: -163.539743 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -558.475908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.475908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.475908 (E_RNA) where: Base-Base interactions energy: -401.956 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.353 local terms energy: -156.167215 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -547.134561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.134561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.134561 (E_RNA) where: Base-Base interactions energy: -393.303 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.001 local terms energy: -153.830673 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -515.912137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.912137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.912137 (E_RNA) where: Base-Base interactions energy: -378.198 where: short stacking energy: -141.113 Base-Backbone interact. energy: -0.078 local terms energy: -137.635793 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -529.269470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.269470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.269470 (E_RNA) where: Base-Base interactions energy: -384.863 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.020 local terms energy: -144.386611 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -44.498 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: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -532.373785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.373785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.373785 (E_RNA) where: Base-Base interactions energy: -379.334 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.712 local terms energy: -152.328323 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -44.335 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: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -517.674288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.674288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.674288 (E_RNA) where: Base-Base interactions energy: -371.962 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.085 local terms energy: -147.139009 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -467.697632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.697632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.697632 (E_RNA) where: Base-Base interactions energy: -331.613 where: short stacking energy: -123.362 Base-Backbone interact. energy: -0.401 local terms energy: -135.683923 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -34.076 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -418.932502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.932502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.932502 (E_RNA) where: Base-Base interactions energy: -293.098 where: short stacking energy: -109.017 Base-Backbone interact. energy: 0.299 local terms energy: -126.133286 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -37.383 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: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -123.426361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.426361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.426361 (E_RNA) where: Base-Base interactions energy: -39.416 where: short stacking energy: -38.632 Base-Backbone interact. energy: -0.599 local terms energy: -83.440570 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: 6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -565.880915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.880915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.880915 (E_RNA) where: Base-Base interactions energy: -402.704 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.057 local terms energy: -163.119823 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -563.895986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.895986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.895986 (E_RNA) where: Base-Base interactions energy: -406.897 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.282 local terms energy: -157.824540 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -551.667945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.667945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.667945 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.001 local terms energy: -156.389996 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -47.869 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: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -531.929021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.929021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.929021 (E_RNA) where: Base-Base interactions energy: -381.183 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.036 local terms energy: -154.776088 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -524.748346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.748346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.748346 (E_RNA) where: Base-Base interactions energy: -372.982 where: short stacking energy: -137.129 Base-Backbone interact. energy: -0.002 local terms energy: -151.763567 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -43.724 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: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -522.354446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.354446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.354446 (E_RNA) where: Base-Base interactions energy: -375.600 where: short stacking energy: -142.246 Base-Backbone interact. energy: -0.566 local terms energy: -146.188677 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -42.455 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: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -521.709108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.709108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.709108 (E_RNA) where: Base-Base interactions energy: -370.330 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.001 local terms energy: -151.377895 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -44.419 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: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -496.656227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.656227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.656227 (E_RNA) where: Base-Base interactions energy: -353.903 where: short stacking energy: -141.300 Base-Backbone interact. energy: -0.517 local terms energy: -143.342488 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -45.025 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: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -411.061370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.061370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.061370 (E_RNA) where: Base-Base interactions energy: -297.673 where: short stacking energy: -110.749 Base-Backbone interact. energy: 1.119 local terms energy: -114.507055 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -28.347 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: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -150.388904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.388904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.388904 (E_RNA) where: Base-Base interactions energy: -68.073 where: short stacking energy: -32.625 Base-Backbone interact. energy: -0.008 local terms energy: -83.739750 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -558.744387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.744387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.744387 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.011 local terms energy: -163.357152 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -555.211712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.211712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.211712 (E_RNA) where: Base-Base interactions energy: -399.813 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.006 local terms energy: -155.393165 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -47.003 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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -556.926382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.926382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.926382 (E_RNA) where: Base-Base interactions energy: -398.550 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.001 local terms energy: -158.374510 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -46.576 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: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -520.905787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.905787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.905787 (E_RNA) where: Base-Base interactions energy: -370.570 where: short stacking energy: -147.975 Base-Backbone interact. energy: 2.458 local terms energy: -152.793653 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -530.327741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.327741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.327741 (E_RNA) where: Base-Base interactions energy: -388.462 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.135 local terms energy: -142.446574 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -523.904907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.904907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.904907 (E_RNA) where: Base-Base interactions energy: -368.506 where: short stacking energy: -140.682 Base-Backbone interact. energy: -0.061 local terms energy: -155.338148 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -46.696 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: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -519.545411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.545411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.545411 (E_RNA) where: Base-Base interactions energy: -377.806 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.578 local terms energy: -141.160738 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -502.769316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.769316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.769316 (E_RNA) where: Base-Base interactions energy: -362.969 where: short stacking energy: -135.983 Base-Backbone interact. energy: -0.074 local terms energy: -140.282577 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -427.360613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.360613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.360613 (E_RNA) where: Base-Base interactions energy: -301.886 where: short stacking energy: -109.339 Base-Backbone interact. energy: 0.423 local terms energy: -125.897004 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -29.552 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: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -143.353030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.353030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.353030 (E_RNA) where: Base-Base interactions energy: -67.783 where: short stacking energy: -38.461 Base-Backbone interact. energy: -0.866 local terms energy: -74.704108 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -2.712 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: 334 Temperature: 0.900000 Total energy: -558.602775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.602775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.602775 (E_RNA) where: Base-Base interactions energy: -396.333 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.941 local terms energy: -161.328920 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -46.913 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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -559.337648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.337648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.337648 (E_RNA) where: Base-Base interactions energy: -399.290 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.001 local terms energy: -160.046500 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -48.491 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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -553.544659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.544659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.544659 (E_RNA) where: Base-Base interactions energy: -394.416 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.002 local terms energy: -159.126684 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.999 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: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -530.773742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.773742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.773742 (E_RNA) where: Base-Base interactions energy: -379.063 where: short stacking energy: -143.593 Base-Backbone interact. energy: 1.163 local terms energy: -152.873572 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -43.389 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: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -533.832496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.832496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.832496 (E_RNA) where: Base-Base interactions energy: -377.222 where: short stacking energy: -146.137 Base-Backbone interact. energy: -0.128 local terms energy: -156.483274 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -42.952 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: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -518.357780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.357780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.357780 (E_RNA) where: Base-Base interactions energy: -378.618 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.008 local terms energy: -139.731516 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -42.790 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: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -527.296633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.296633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.296633 (E_RNA) where: Base-Base interactions energy: -381.578 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.071 local terms energy: -145.647102 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -47.166 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: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -492.817459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.817459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.817459 (E_RNA) where: Base-Base interactions energy: -362.210 where: short stacking energy: -135.300 Base-Backbone interact. energy: -0.021 local terms energy: -130.585934 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -39.256 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: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -391.285259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.285259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.285259 (E_RNA) where: Base-Base interactions energy: -276.837 where: short stacking energy: -109.799 Base-Backbone interact. energy: -0.030 local terms energy: -114.418840 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -31.090 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: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -125.664306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.664306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.664306 (E_RNA) where: Base-Base interactions energy: -36.392 where: short stacking energy: -32.291 Base-Backbone interact. energy: 0.768 local terms energy: -90.039934 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -7.353 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: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -569.328543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.328543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.328543 (E_RNA) where: Base-Base interactions energy: -402.343 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.043 local terms energy: -166.942475 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -50.311 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: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -554.712365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.712365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.712365 (E_RNA) where: Base-Base interactions energy: -401.163 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.289 local terms energy: -154.243650 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -540.532472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.532472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.532472 (E_RNA) where: Base-Base interactions energy: -383.582 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.021 local terms energy: -156.929923 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -47.280 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: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -529.246827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.246827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.246827 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -146.962 Base-Backbone interact. energy: 0.643 local terms energy: -140.737848 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -43.140 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: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -539.032968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.032968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.032968 (E_RNA) where: Base-Base interactions energy: -387.549 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.280 local terms energy: -153.044075 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -528.383329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.383329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.383329 (E_RNA) where: Base-Base interactions energy: -382.134 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.528 local terms energy: -145.823784 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -516.810010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.810010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.810010 (E_RNA) where: Base-Base interactions energy: -382.698 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.058 local terms energy: -134.054135 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -44.173 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -523.985950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.985950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.985950 (E_RNA) where: Base-Base interactions energy: -384.606 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.008 local terms energy: -139.371361 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -48.538 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: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -431.273098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.273098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.273098 (E_RNA) where: Base-Base interactions energy: -305.033 where: short stacking energy: -118.036 Base-Backbone interact. energy: -0.089 local terms energy: -126.150648 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -32.340 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: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -135.096981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.096981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.096981 (E_RNA) where: Base-Base interactions energy: -44.214 where: short stacking energy: -38.259 Base-Backbone interact. energy: -0.968 local terms energy: -89.915141 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: 5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -562.099852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.099852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.099852 (E_RNA) where: Base-Base interactions energy: -396.901 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.003 local terms energy: -165.195964 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.079 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: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -571.094631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.094631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.094631 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.003 local terms energy: -167.646557 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -546.130084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.130084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.130084 (E_RNA) where: Base-Base interactions energy: -381.748 where: short stacking energy: -143.464 Base-Backbone interact. energy: -0.669 local terms energy: -163.713368 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -48.600 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: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -541.924922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.924922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.924922 (E_RNA) where: Base-Base interactions energy: -387.518 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.254 local terms energy: -154.152751 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -47.441 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: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -545.466771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.466771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.466771 (E_RNA) where: Base-Base interactions energy: -395.468 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.049 local terms energy: -151.679833 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -538.560483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.560483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.560483 (E_RNA) where: Base-Base interactions energy: -380.925 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.003 local terms energy: -157.632593 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -51.720 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: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -526.464607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.464607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.464607 (E_RNA) where: Base-Base interactions energy: -376.796 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.008 local terms energy: -149.671732 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -495.540241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.540241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.540241 (E_RNA) where: Base-Base interactions energy: -367.221 where: short stacking energy: -135.198 Base-Backbone interact. energy: -0.622 local terms energy: -127.697609 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -37.512 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: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -452.100708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.100708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.100708 (E_RNA) where: Base-Base interactions energy: -312.108 where: short stacking energy: -120.372 Base-Backbone interact. energy: -0.590 local terms energy: -139.403135 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -40.992 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: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -123.447992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.447992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.447992 (E_RNA) where: Base-Base interactions energy: -42.612 where: short stacking energy: -33.888 Base-Backbone interact. energy: 1.295 local terms energy: -82.130805 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: 4.111 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: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -557.346008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.346008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.346008 (E_RNA) where: Base-Base interactions energy: -402.722 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.245 local terms energy: -154.517791 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -562.645092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.645092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.645092 (E_RNA) where: Base-Base interactions energy: -401.404 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.001 local terms energy: -161.240307 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -546.219011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.219011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.219011 (E_RNA) where: Base-Base interactions energy: -391.459 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.003 local terms energy: -154.757047 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -548.662356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.662356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.662356 (E_RNA) where: Base-Base interactions energy: -387.291 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.587 local terms energy: -163.308317 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -542.070973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.070973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.070973 (E_RNA) where: Base-Base interactions energy: -384.890 where: short stacking energy: -149.530 Base-Backbone interact. energy: -0.001 local terms energy: -157.180476 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -46.430 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: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -532.908937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.908937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.908937 (E_RNA) where: Base-Base interactions energy: -395.189 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.002 local terms energy: -140.245247 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -514.121476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.121476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.121476 (E_RNA) where: Base-Base interactions energy: -373.016 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.357 local terms energy: -140.748382 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -43.946 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: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -471.204393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.204393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.204393 (E_RNA) where: Base-Base interactions energy: -332.436 where: short stacking energy: -127.700 Base-Backbone interact. energy: 0.994 local terms energy: -139.762408 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -36.427 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: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -478.518503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.518503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.518503 (E_RNA) where: Base-Base interactions energy: -338.723 where: short stacking energy: -130.411 Base-Backbone interact. energy: -0.216 local terms energy: -140.168476 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -115.683392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.683392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.683392 (E_RNA) where: Base-Base interactions energy: -31.280 where: short stacking energy: -24.892 Base-Backbone interact. energy: -0.527 local terms energy: -84.008249 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: 1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -566.350088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.350088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.350088 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.016 local terms energy: -170.432546 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -556.494498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.494498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.494498 (E_RNA) where: Base-Base interactions energy: -400.418 where: short stacking energy: -157.359 Base-Backbone interact. energy: 0.730 local terms energy: -156.806538 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -49.814 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: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -554.467809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.467809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.467809 (E_RNA) where: Base-Base interactions energy: -404.619 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.001 local terms energy: -149.848126 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -546.961148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.961148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.961148 (E_RNA) where: Base-Base interactions energy: -386.338 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.281 local terms energy: -160.341904 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -46.925 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: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -539.916767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.916767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.916767 (E_RNA) where: Base-Base interactions energy: -386.821 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.001 local terms energy: -153.534209 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -526.667693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.667693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.667693 (E_RNA) where: Base-Base interactions energy: -374.912 where: short stacking energy: -143.328 Base-Backbone interact. energy: -0.007 local terms energy: -152.463670 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -522.942653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.942653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.942653 (E_RNA) where: Base-Base interactions energy: -375.256 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.091 local terms energy: -147.595518 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -44.813 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: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -492.019659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.019659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.019659 (E_RNA) where: Base-Base interactions energy: -340.988 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.625 local terms energy: -150.406355 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -42.805 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: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -450.178258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.178258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.178258 (E_RNA) where: Base-Base interactions energy: -331.453 where: short stacking energy: -123.891 Base-Backbone interact. energy: -0.607 local terms energy: -118.118292 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -33.684 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: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -127.006361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.006361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.006361 (E_RNA) where: Base-Base interactions energy: -41.724 where: short stacking energy: -32.276 Base-Backbone interact. energy: 0.725 local terms energy: -86.006989 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -571.690757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.690757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690757 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.001 local terms energy: -164.379834 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.848 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -553.204491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.204491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.204491 (E_RNA) where: Base-Base interactions energy: -396.384 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.607 local terms energy: -156.213850 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -549.343506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.343506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.343506 (E_RNA) where: Base-Base interactions energy: -392.386 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.009 local terms energy: -156.948465 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -47.254 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: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -552.600985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.600985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.600985 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.003 local terms energy: -157.114121 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.170 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: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -532.567624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.567624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.567624 (E_RNA) where: Base-Base interactions energy: -388.003 where: short stacking energy: -147.045 Base-Backbone interact. energy: -0.002 local terms energy: -144.562485 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -48.021 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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -513.235209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.235209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.235209 (E_RNA) where: Base-Base interactions energy: -363.419 where: short stacking energy: -137.010 Base-Backbone interact. energy: -0.188 local terms energy: -149.627678 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -527.852494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.852494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.852494 (E_RNA) where: Base-Base interactions energy: -377.967 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.001 local terms energy: -149.977803 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -499.748708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.748708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.748708 (E_RNA) where: Base-Base interactions energy: -362.964 where: short stacking energy: -149.519 Base-Backbone interact. energy: -0.038 local terms energy: -136.747165 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -44.351 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: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -451.834507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.834507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.834507 (E_RNA) where: Base-Base interactions energy: -318.718 where: short stacking energy: -116.968 Base-Backbone interact. energy: -0.206 local terms energy: -132.910227 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -34.799 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: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -126.704810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.704810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.704810 (E_RNA) where: Base-Base interactions energy: -43.903 where: short stacking energy: -43.903 Base-Backbone interact. energy: 0.475 local terms energy: -87.447315 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -563.333909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.333909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.333909 (E_RNA) where: Base-Base interactions energy: -403.722 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.001 local terms energy: -160.045521 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -559.233349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.233349 (E_RNA) where: Base-Base interactions energy: -402.409 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.161 local terms energy: -156.663367 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -540.922960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.922960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.922960 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.130 local terms energy: -148.223133 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.084 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -525.327812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.327812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.327812 (E_RNA) where: Base-Base interactions energy: -380.277 where: short stacking energy: -147.289 Base-Backbone interact. energy: -0.069 local terms energy: -144.981974 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -43.258 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: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -517.401525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.401525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.401525 (E_RNA) where: Base-Base interactions energy: -372.559 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.097 local terms energy: -148.890514 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -514.999262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.999262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.999262 (E_RNA) where: Base-Base interactions energy: -370.311 where: short stacking energy: -141.216 Base-Backbone interact. energy: -0.097 local terms energy: -144.591654 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -526.401190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.401190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.401190 (E_RNA) where: Base-Base interactions energy: -371.397 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.010 local terms energy: -155.744954 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -505.263658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.263658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.263658 (E_RNA) where: Base-Base interactions energy: -370.341 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.001 local terms energy: -134.920865 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -43.183 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -460.869676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.869676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.869676 (E_RNA) where: Base-Base interactions energy: -330.244 where: short stacking energy: -119.930 Base-Backbone interact. energy: -0.341 local terms energy: -130.403680 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -133.984626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.984626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.984626 (E_RNA) where: Base-Base interactions energy: -59.154 where: short stacking energy: -54.515 Base-Backbone interact. energy: 0.730 local terms energy: -75.560998 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -1.921 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: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -560.243535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.243535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.243535 (E_RNA) where: Base-Base interactions energy: -399.695 where: short stacking energy: -159.929 Base-Backbone interact. energy: 0.027 local terms energy: -162.815886 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -552.056692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.056692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.056692 (E_RNA) where: Base-Base interactions energy: -396.811 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.002 local terms energy: -155.243740 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -547.616115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.616115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.616115 (E_RNA) where: Base-Base interactions energy: -385.436 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.003 local terms energy: -162.177213 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -49.477 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: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -532.893352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.893352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.893352 (E_RNA) where: Base-Base interactions energy: -380.001 where: short stacking energy: -148.846 Base-Backbone interact. energy: -0.099 local terms energy: -152.793818 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -519.619940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.619940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.619940 (E_RNA) where: Base-Base interactions energy: -384.209 where: short stacking energy: -147.402 Base-Backbone interact. energy: -0.006 local terms energy: -135.404645 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -522.855737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.855737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.855737 (E_RNA) where: Base-Base interactions energy: -378.647 where: short stacking energy: -141.734 Base-Backbone interact. energy: -0.063 local terms energy: -144.424561 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -489.491046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.491046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.491046 (E_RNA) where: Base-Base interactions energy: -370.882 where: short stacking energy: -145.775 Base-Backbone interact. energy: 0.512 local terms energy: -119.120941 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -41.427 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: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -481.974654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.974654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.974654 (E_RNA) where: Base-Base interactions energy: -370.415 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.003 local terms energy: -111.556785 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -6.474 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -44.049 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: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -472.957754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.957754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.957754 (E_RNA) where: Base-Base interactions energy: -339.163 where: short stacking energy: -131.282 Base-Backbone interact. energy: -0.194 local terms energy: -133.600205 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -40.048 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: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -115.594246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.594246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.594246 (E_RNA) where: Base-Base interactions energy: -33.502 where: short stacking energy: -24.575 Base-Backbone interact. energy: -0.183 local terms energy: -81.908969 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: 1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -563.753777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.753777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.753777 (E_RNA) where: Base-Base interactions energy: -400.125 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.156 local terms energy: -163.473018 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -47.148 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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -550.816029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.816029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.816029 (E_RNA) where: Base-Base interactions energy: -386.489 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.002 local terms energy: -164.324928 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -46.904 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: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -551.653454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.653454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.653454 (E_RNA) where: Base-Base interactions energy: -401.995 where: short stacking energy: -156.098 Base-Backbone interact. energy: -0.320 local terms energy: -149.339049 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -545.737725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.737725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.737725 (E_RNA) where: Base-Base interactions energy: -388.577 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.067 local terms energy: -157.093237 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -49.439 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: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -538.635888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.635888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.635888 (E_RNA) where: Base-Base interactions energy: -380.085 where: short stacking energy: -151.837 Base-Backbone interact. energy: -0.122 local terms energy: -161.585480 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -515.648102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.648102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.648102 (E_RNA) where: Base-Base interactions energy: -378.503 where: short stacking energy: -145.245 Base-Backbone interact. energy: 0.069 local terms energy: -141.508519 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -495.731940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.731940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.731940 (E_RNA) where: Base-Base interactions energy: -366.010 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.024 local terms energy: -129.698395 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -485.125239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.125239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.125239 (E_RNA) where: Base-Base interactions energy: -355.960 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.130 local terms energy: -129.034611 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -43.907 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: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -471.986233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.986233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.986233 (E_RNA) where: Base-Base interactions energy: -341.494 where: short stacking energy: -127.694 Base-Backbone interact. energy: -0.352 local terms energy: -130.140208 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -41.210 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: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -123.143094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.143094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.143094 (E_RNA) where: Base-Base interactions energy: -48.800 where: short stacking energy: -44.635 Base-Backbone interact. energy: -1.165 local terms energy: -74.034243 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -7.961 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: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -561.807531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.807531 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.001 local terms energy: -165.403889 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.127 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: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -555.544270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.544270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.544270 (E_RNA) where: Base-Base interactions energy: -392.911 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.004 local terms energy: -162.628866 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -551.458084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.458084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.458084 (E_RNA) where: Base-Base interactions energy: -389.368 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.007 local terms energy: -162.083088 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -49.228 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: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -541.389075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.389075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.389075 (E_RNA) where: Base-Base interactions energy: -396.930 where: short stacking energy: -147.528 Base-Backbone interact. energy: -1.001 local terms energy: -143.472606 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -528.542567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.542567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.542567 (E_RNA) where: Base-Base interactions energy: -381.729 where: short stacking energy: -147.718 Base-Backbone interact. energy: -0.064 local terms energy: -146.749833 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -528.095870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.095870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.095870 (E_RNA) where: Base-Base interactions energy: -374.150 where: short stacking energy: -141.893 Base-Backbone interact. energy: -0.021 local terms energy: -153.924986 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -44.722 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: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -513.788829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.788829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.788829 (E_RNA) where: Base-Base interactions energy: -390.252 where: short stacking energy: -143.382 Base-Backbone interact. energy: -0.029 local terms energy: -127.619372 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -470.169429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.169429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.169429 (E_RNA) where: Base-Base interactions energy: -327.314 where: short stacking energy: -126.372 Base-Backbone interact. energy: -0.184 local terms energy: -142.671286 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -35.619 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: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -464.977154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.977154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.977154 (E_RNA) where: Base-Base interactions energy: -349.629 where: short stacking energy: -137.062 Base-Backbone interact. energy: -0.350 local terms energy: -115.971772 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -135.232967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.232967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.232967 (E_RNA) where: Base-Base interactions energy: -40.452 where: short stacking energy: -36.754 Base-Backbone interact. energy: -0.452 local terms energy: -96.651192 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -562.348663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.348663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.348663 (E_RNA) where: Base-Base interactions energy: -400.548 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.228 local terms energy: -163.604333 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -557.471408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.471408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.471408 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.607 local terms energy: -166.047831 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -544.622321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.622321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.622321 (E_RNA) where: Base-Base interactions energy: -387.539 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.041 local terms energy: -157.042213 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -46.640 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: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -543.156287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.156287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.156287 (E_RNA) where: Base-Base interactions energy: -393.068 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.107 local terms energy: -150.261858 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -538.147362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.147362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.147362 (E_RNA) where: Base-Base interactions energy: -384.625 where: short stacking energy: -148.433 Base-Backbone interact. energy: -0.003 local terms energy: -153.519909 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -525.909705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.909705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.909705 (E_RNA) where: Base-Base interactions energy: -380.843 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.013 local terms energy: -145.215759 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -511.664622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.664622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.664622 (E_RNA) where: Base-Base interactions energy: -361.646 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.002 local terms energy: -150.015972 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -43.576 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: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -502.644289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.644289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.644289 (E_RNA) where: Base-Base interactions energy: -364.715 where: short stacking energy: -139.920 Base-Backbone interact. energy: -0.010 local terms energy: -138.250733 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -475.981504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.981504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.981504 (E_RNA) where: Base-Base interactions energy: -336.886 where: short stacking energy: -137.138 Base-Backbone interact. energy: -0.009 local terms energy: -139.086136 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -43.305 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: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -140.437679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.437679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.437679 (E_RNA) where: Base-Base interactions energy: -59.015 where: short stacking energy: -34.557 Base-Backbone interact. energy: -1.753 local terms energy: -79.669488 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: 2.466 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: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -557.595045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.595045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.595045 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.003 local terms energy: -159.010541 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -562.761597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.761597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.761597 (E_RNA) where: Base-Base interactions energy: -395.439 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.002 local terms energy: -167.320791 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -50.314 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: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -534.601146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.601146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.601146 (E_RNA) where: Base-Base interactions energy: -381.305 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.038 local terms energy: -153.257383 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -544.749594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.749594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.749594 (E_RNA) where: Base-Base interactions energy: -394.218 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.011 local terms energy: -150.651083 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -540.256003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.256003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256003 (E_RNA) where: Base-Base interactions energy: -389.900 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.005 local terms energy: -150.470524 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -523.458770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.458770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.458770 (E_RNA) where: Base-Base interactions energy: -381.298 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.296 local terms energy: -141.864311 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -49.437 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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -520.281603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.281603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.281603 (E_RNA) where: Base-Base interactions energy: -377.691 where: short stacking energy: -145.525 Base-Backbone interact. energy: -0.005 local terms energy: -142.585511 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -48.013 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: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -508.526211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.526211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.526211 (E_RNA) where: Base-Base interactions energy: -372.085 where: short stacking energy: -145.098 Base-Backbone interact. energy: -0.002 local terms energy: -138.015458 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -488.957670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.957670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.957670 (E_RNA) where: Base-Base interactions energy: -339.631 where: short stacking energy: -132.195 Base-Backbone interact. energy: -0.033 local terms energy: -149.293457 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -41.128 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: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -128.265086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.265086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.265086 (E_RNA) where: Base-Base interactions energy: -50.996 where: short stacking energy: -37.393 Base-Backbone interact. energy: -0.801 local terms energy: -76.467919 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: 0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -562.562410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.562410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.562410 (E_RNA) where: Base-Base interactions energy: -399.834 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.222 local terms energy: -162.505665 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -558.741569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.741569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.741569 (E_RNA) where: Base-Base interactions energy: -399.828 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.001 local terms energy: -159.455314 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -551.856864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.856864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.856864 (E_RNA) where: Base-Base interactions energy: -397.526 where: short stacking energy: -160.558 Base-Backbone interact. energy: -1.085 local terms energy: -153.376208 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -526.638946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.638946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.638946 (E_RNA) where: Base-Base interactions energy: -380.296 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.123 local terms energy: -146.530475 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -528.007602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.007602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.007602 (E_RNA) where: Base-Base interactions energy: -388.051 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.121 local terms energy: -139.834939 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -45.239 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: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -537.321995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.321995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.321995 (E_RNA) where: Base-Base interactions energy: -382.027 where: short stacking energy: -146.690 Base-Backbone interact. energy: -0.168 local terms energy: -156.643843 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -527.377403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.377403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.377403 (E_RNA) where: Base-Base interactions energy: -380.865 where: short stacking energy: -148.603 Base-Backbone interact. energy: -0.008 local terms energy: -149.319288 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -494.459073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.459073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.459073 (E_RNA) where: Base-Base interactions energy: -359.525 where: short stacking energy: -135.490 Base-Backbone interact. energy: -0.114 local terms energy: -134.820399 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -44.291 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: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -508.873405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.873405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.873405 (E_RNA) where: Base-Base interactions energy: -360.308 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.001 local terms energy: -148.773942 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -124.588197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.588197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.588197 (E_RNA) where: Base-Base interactions energy: -47.939 where: short stacking energy: -31.933 Base-Backbone interact. energy: -0.797 local terms energy: -75.852440 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -2.264 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: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -570.609373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.609373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.609373 (E_RNA) where: Base-Base interactions energy: -407.183 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.006 local terms energy: -163.666767 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -561.001357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.001357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.001357 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.001 local terms energy: -168.188646 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -46.910 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: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -537.951985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.951985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.951985 (E_RNA) where: Base-Base interactions energy: -384.959 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.005 local terms energy: -153.774774 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -540.776865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.776865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.776865 (E_RNA) where: Base-Base interactions energy: -388.995 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.005 local terms energy: -151.776483 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -505.648656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.648656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.648656 (E_RNA) where: Base-Base interactions energy: -367.064 where: short stacking energy: -136.931 Base-Backbone interact. energy: -1.797 local terms energy: -136.787304 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -43.982 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -540.915082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.915082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.915082 (E_RNA) where: Base-Base interactions energy: -387.061 where: short stacking energy: -152.366 Base-Backbone interact. energy: -0.000 local terms energy: -154.446338 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -530.902048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.902048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.902048 (E_RNA) where: Base-Base interactions energy: -391.576 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.111 local terms energy: -139.215516 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -496.810411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.810411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.810411 (E_RNA) where: Base-Base interactions energy: -363.140 where: short stacking energy: -141.751 Base-Backbone interact. energy: -0.089 local terms energy: -133.701205 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -502.945747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.945747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.945747 (E_RNA) where: Base-Base interactions energy: -362.985 where: short stacking energy: -139.124 Base-Backbone interact. energy: -0.283 local terms energy: -139.678030 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -42.586 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: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -134.298828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.298828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.298828 (E_RNA) where: Base-Base interactions energy: -51.682 where: short stacking energy: -39.281 Base-Backbone interact. energy: -0.198 local terms energy: -82.419374 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: 1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -565.185240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.185240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.185240 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.000 local terms energy: -162.207933 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -555.957240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.957240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957240 (E_RNA) where: Base-Base interactions energy: -396.168 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.123 local terms energy: -159.666549 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -544.615544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.615544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.615544 (E_RNA) where: Base-Base interactions energy: -397.294 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.003 local terms energy: -147.319196 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -46.906 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: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -544.740745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.740745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.740745 (E_RNA) where: Base-Base interactions energy: -397.958 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.000 local terms energy: -146.782960 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -46.371 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: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -534.604913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.604913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.604913 (E_RNA) where: Base-Base interactions energy: -381.901 where: short stacking energy: -144.688 Base-Backbone interact. energy: -0.010 local terms energy: -152.877549 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -499.091935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.091935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.091935 (E_RNA) where: Base-Base interactions energy: -370.221 where: short stacking energy: -137.645 Base-Backbone interact. energy: 1.069 local terms energy: -129.939311 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -517.645825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.645825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.645825 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -147.283 Base-Backbone interact. energy: -0.064 local terms energy: -148.426057 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -45.253 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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -506.632683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.632683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.632683 (E_RNA) where: Base-Base interactions energy: -357.452 where: short stacking energy: -131.302 Base-Backbone interact. energy: -0.245 local terms energy: -148.934763 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -45.236 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: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -483.976267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.976267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.976267 (E_RNA) where: Base-Base interactions energy: -348.999 where: short stacking energy: -121.835 Base-Backbone interact. energy: -0.138 local terms energy: -134.839850 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -36.778 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: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -127.635642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.635642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.635642 (E_RNA) where: Base-Base interactions energy: -36.885 where: short stacking energy: -33.260 Base-Backbone interact. energy: -0.819 local terms energy: -90.942313 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: 1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -562.478547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.478547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.478547 (E_RNA) where: Base-Base interactions energy: -409.607 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.063 local terms energy: -152.808517 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.864 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: 349 Temperature: 0.950000 Total energy: -554.636066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.636066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636066 (E_RNA) where: Base-Base interactions energy: -399.107 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.043 local terms energy: -155.486268 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.050 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -559.156958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.156958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.156958 (E_RNA) where: Base-Base interactions energy: -389.736 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.001 local terms energy: -170.888409 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -551.830764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.830764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.830764 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.002 local terms energy: -152.331291 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -525.701675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.701675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.701675 (E_RNA) where: Base-Base interactions energy: -379.982 where: short stacking energy: -147.655 Base-Backbone interact. energy: -0.069 local terms energy: -149.222255 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -525.387131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.387131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.387131 (E_RNA) where: Base-Base interactions energy: -375.124 where: short stacking energy: -146.865 Base-Backbone interact. energy: -0.008 local terms energy: -150.255268 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -45.808 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: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -500.199652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.199652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.199652 (E_RNA) where: Base-Base interactions energy: -362.078 where: short stacking energy: -136.326 Base-Backbone interact. energy: -0.070 local terms energy: -138.051802 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -39.197 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: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -501.290209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.290209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.290209 (E_RNA) where: Base-Base interactions energy: -351.266 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.005 local terms energy: -150.019111 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -48.110 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -476.510513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.510513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.510513 (E_RNA) where: Base-Base interactions energy: -349.557 where: short stacking energy: -131.540 Base-Backbone interact. energy: -1.297 local terms energy: -126.403736 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -150.518605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.518605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.518605 (E_RNA) where: Base-Base interactions energy: -66.914 where: short stacking energy: -39.944 Base-Backbone interact. energy: -0.311 local terms energy: -84.919521 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -568.439108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.439108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439108 (E_RNA) where: Base-Base interactions energy: -404.068 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.008 local terms energy: -164.362961 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.000 (S_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: 350 Temperature: 0.950000 Total energy: -555.871999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.871999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.871999 (E_RNA) where: Base-Base interactions energy: -395.469 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.260 local terms energy: -160.142552 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -546.707569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.707569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.707569 (E_RNA) where: Base-Base interactions energy: -391.226 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.234 local terms energy: -155.247500 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -43.501 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: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -541.519880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.519880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.519880 (E_RNA) where: Base-Base interactions energy: -391.126 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.056 local terms energy: -150.512578 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -520.532105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.532105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.532105 (E_RNA) where: Base-Base interactions energy: -375.500 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.643 local terms energy: -146.993976 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -525.228374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.228374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.228374 (E_RNA) where: Base-Base interactions energy: -375.537 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.129 local terms energy: -150.332514 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -513.574741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.574741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.574741 (E_RNA) where: Base-Base interactions energy: -369.742 where: short stacking energy: -136.302 Base-Backbone interact. energy: -0.003 local terms energy: -143.829020 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -45.199 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: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -493.923805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.923805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.923805 (E_RNA) where: Base-Base interactions energy: -369.415 where: short stacking energy: -141.673 Base-Backbone interact. energy: -1.145 local terms energy: -123.364502 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -41.789 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: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -445.953005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.953005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.953005 (E_RNA) where: Base-Base interactions energy: -318.507 where: short stacking energy: -130.224 Base-Backbone interact. energy: -0.363 local terms energy: -127.082600 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -37.981 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: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -127.933501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.933501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.933501 (E_RNA) where: Base-Base interactions energy: -34.908 where: short stacking energy: -34.908 Base-Backbone interact. energy: 0.245 local terms energy: -93.270505 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -3.336 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: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -568.866923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.866923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.866923 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.926 local terms energy: -167.578113 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -554.708274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.708274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.708274 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.013 local terms energy: -162.969507 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -556.228809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.228809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.228809 (E_RNA) where: Base-Base interactions energy: -398.121 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.126 local terms energy: -157.982672 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -48.570 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: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -553.132239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.132239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.132239 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.013 local terms energy: -157.477615 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -527.834342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.834342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.834342 (E_RNA) where: Base-Base interactions energy: -380.523 where: short stacking energy: -141.773 Base-Backbone interact. energy: -0.115 local terms energy: -147.195788 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -42.493 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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -548.640657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.640657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.640657 (E_RNA) where: Base-Base interactions energy: -387.986 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.575 local terms energy: -160.080240 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -504.760227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.760227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.760227 (E_RNA) where: Base-Base interactions energy: -361.609 where: short stacking energy: -140.386 Base-Backbone interact. energy: -0.636 local terms energy: -142.514777 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -43.873 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: 351 Temperature: 1.250000 Total energy: -489.383099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.383099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.383099 (E_RNA) where: Base-Base interactions energy: -369.596 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.002 local terms energy: -119.784818 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -43.887 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: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -431.069301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.069301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.069301 (E_RNA) where: Base-Base interactions energy: -312.144 where: short stacking energy: -123.667 Base-Backbone interact. energy: -0.044 local terms energy: -119.488049 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -148.593706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.593706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.593706 (E_RNA) where: Base-Base interactions energy: -64.340 where: short stacking energy: -37.522 Base-Backbone interact. energy: -0.635 local terms energy: -83.902639 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -558.381660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.381660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.381660 (E_RNA) where: Base-Base interactions energy: -399.022 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.001 local terms energy: -159.358868 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -44.993 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: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -557.244679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.244679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.244679 (E_RNA) where: Base-Base interactions energy: -399.078 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.002 local terms energy: -159.013956 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -554.083085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.083085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.083085 (E_RNA) where: Base-Base interactions energy: -394.267 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.002 local terms energy: -159.814086 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.382 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: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -550.613927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.613927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.613927 (E_RNA) where: Base-Base interactions energy: -388.818 where: short stacking energy: -149.048 Base-Backbone interact. energy: -0.000 local terms energy: -161.795353 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -521.345276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.345276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.345276 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -148.619 Base-Backbone interact. energy: -0.296 local terms energy: -135.797693 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -517.205250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.205250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.205250 (E_RNA) where: Base-Base interactions energy: -379.288 where: short stacking energy: -149.670 Base-Backbone interact. energy: -0.302 local terms energy: -137.615743 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -525.681760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.681760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.681760 (E_RNA) where: Base-Base interactions energy: -374.145 where: short stacking energy: -143.572 Base-Backbone interact. energy: -0.012 local terms energy: -151.524332 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -491.798246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.798246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.798246 (E_RNA) where: Base-Base interactions energy: -348.081 where: short stacking energy: -131.302 Base-Backbone interact. energy: -0.296 local terms energy: -143.421614 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -42.748 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: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -444.306250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.306250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.306250 (E_RNA) where: Base-Base interactions energy: -309.299 where: short stacking energy: -123.414 Base-Backbone interact. energy: -0.154 local terms energy: -135.076677 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -126.423571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.423571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.423571 (E_RNA) where: Base-Base interactions energy: -40.179 where: short stacking energy: -27.511 Base-Backbone interact. energy: -0.173 local terms energy: -86.071961 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: 2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -562.564389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.564389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.564389 (E_RNA) where: Base-Base interactions energy: -405.970 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.002 local terms energy: -156.593068 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -46.857 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: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -551.577384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.577384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.577384 (E_RNA) where: Base-Base interactions energy: -392.764 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.001 local terms energy: -158.812558 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -550.266519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.266519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.266519 (E_RNA) where: Base-Base interactions energy: -394.906 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.612 local terms energy: -154.747941 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -48.275 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: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -542.908929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.908929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.908929 (E_RNA) where: Base-Base interactions energy: -396.359 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.367 local terms energy: -146.598110 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -530.953396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.953396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.953396 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -148.993 Base-Backbone interact. energy: -0.007 local terms energy: -154.702260 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -529.861180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.861180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.861180 (E_RNA) where: Base-Base interactions energy: -376.007 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.819 local terms energy: -153.148989 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -522.307026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.307026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.307026 (E_RNA) where: Base-Base interactions energy: -378.996 where: short stacking energy: -147.736 Base-Backbone interact. energy: -0.011 local terms energy: -143.300731 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -489.274436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.274436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.274436 (E_RNA) where: Base-Base interactions energy: -351.609 where: short stacking energy: -135.710 Base-Backbone interact. energy: -0.051 local terms energy: -137.613837 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -441.451918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.451918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.451918 (E_RNA) where: Base-Base interactions energy: -315.591 where: short stacking energy: -129.117 Base-Backbone interact. energy: -0.010 local terms energy: -125.850917 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -34.236 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -132.138664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.138664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.138664 (E_RNA) where: Base-Base interactions energy: -52.826 where: short stacking energy: -21.263 Base-Backbone interact. energy: 1.296 local terms energy: -80.608454 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: 3.855 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: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -565.079389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.079389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.079389 (E_RNA) where: Base-Base interactions energy: -402.680 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.002 local terms energy: -162.397071 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -566.522838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.522838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.522838 (E_RNA) where: Base-Base interactions energy: -400.742 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.004 local terms energy: -165.776656 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.564 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: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -535.659063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.659063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.659063 (E_RNA) where: Base-Base interactions energy: -381.910 where: short stacking energy: -142.491 Base-Backbone interact. energy: 0.661 local terms energy: -154.422846 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -548.360903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.360903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.360903 (E_RNA) where: Base-Base interactions energy: -391.007 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.030 local terms energy: -157.324038 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.538 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: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -521.504305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.504305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.504305 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.029 local terms energy: -154.292399 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -510.871251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.871251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.871251 (E_RNA) where: Base-Base interactions energy: -373.486 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.135 local terms energy: -137.250789 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -46.587 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: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -515.416523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.416523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.416523 (E_RNA) where: Base-Base interactions energy: -376.877 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.366 local terms energy: -138.173670 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -47.538 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -486.266229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.266229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.266229 (E_RNA) where: Base-Base interactions energy: -354.914 where: short stacking energy: -138.980 Base-Backbone interact. energy: -0.270 local terms energy: -131.083083 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -43.146 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: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -438.973289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.973289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.973289 (E_RNA) where: Base-Base interactions energy: -315.778 where: short stacking energy: -120.939 Base-Backbone interact. energy: -0.278 local terms energy: -122.916533 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -123.886513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.886513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.886513 (E_RNA) where: Base-Base interactions energy: -50.078 where: short stacking energy: -25.383 Base-Backbone interact. energy: -1.145 local terms energy: -73.444494 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: 6.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -568.289435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.289435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.289435 (E_RNA) where: Base-Base interactions energy: -408.457 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.000 local terms energy: -159.831842 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -50.661 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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -553.450505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.450505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.450505 (E_RNA) where: Base-Base interactions energy: -394.557 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.013 local terms energy: -158.880073 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -47.716 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: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -546.945200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.945200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.945200 (E_RNA) where: Base-Base interactions energy: -395.666 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.005 local terms energy: -151.273883 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -47.132 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: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -533.856207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.856207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.856207 (E_RNA) where: Base-Base interactions energy: -377.201 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.187 local terms energy: -156.468226 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -545.276236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.276236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.276236 (E_RNA) where: Base-Base interactions energy: -390.205 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.049 local terms energy: -155.022206 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -46.636 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: 355 Temperature: 1.150000 Total energy: -529.881380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.881380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.881380 (E_RNA) where: Base-Base interactions energy: -378.487 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.001 local terms energy: -151.393225 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -46.471 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: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -516.056099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.056099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.056099 (E_RNA) where: Base-Base interactions energy: -378.596 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.292 local terms energy: -137.167714 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -47.322 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: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -496.609166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.609166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.609166 (E_RNA) where: Base-Base interactions energy: -356.090 where: short stacking energy: -136.228 Base-Backbone interact. energy: -0.130 local terms energy: -140.389195 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -40.695 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: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -423.704183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.704183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.704183 (E_RNA) where: Base-Base interactions energy: -311.717 where: short stacking energy: -121.817 Base-Backbone interact. energy: 1.835 local terms energy: -113.821848 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -5.044 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -31.252 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: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -123.874100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.874100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.874100 (E_RNA) where: Base-Base interactions energy: -40.826 where: short stacking energy: -22.610 Base-Backbone interact. energy: 2.511 local terms energy: -85.558471 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: 6.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -561.964501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.964501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.964501 (E_RNA) where: Base-Base interactions energy: -397.204 where: short stacking energy: -152.868 Base-Backbone interact. energy: -0.001 local terms energy: -164.759764 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -49.357 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: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -547.100888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.100888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.100888 (E_RNA) where: Base-Base interactions energy: -394.206 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.293 local terms energy: -152.601456 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -532.390676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.390676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.390676 (E_RNA) where: Base-Base interactions energy: -381.162 where: short stacking energy: -148.785 Base-Backbone interact. energy: -1.011 local terms energy: -150.217633 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -42.150 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: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -534.981537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.981537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.981537 (E_RNA) where: Base-Base interactions energy: -380.802 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.285 local terms energy: -153.894033 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -46.979 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: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -527.054363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.054363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.054363 (E_RNA) where: Base-Base interactions energy: -371.376 where: short stacking energy: -141.615 Base-Backbone interact. energy: -1.036 local terms energy: -154.642453 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -44.800 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: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -518.549240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.549240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.549240 (E_RNA) where: Base-Base interactions energy: -371.574 where: short stacking energy: -146.187 Base-Backbone interact. energy: -0.001 local terms energy: -147.126450 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -493.337914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.337914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.337914 (E_RNA) where: Base-Base interactions energy: -360.421 where: short stacking energy: -137.428 Base-Backbone interact. energy: -0.037 local terms energy: -132.880204 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -40.085 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: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -490.842710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.842710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.842710 (E_RNA) where: Base-Base interactions energy: -354.278 where: short stacking energy: -136.816 Base-Backbone interact. energy: -0.156 local terms energy: -136.408959 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -40.389 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: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -405.477783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.477783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.477783 (E_RNA) where: Base-Base interactions energy: -283.017 where: short stacking energy: -105.352 Base-Backbone interact. energy: -0.004 local terms energy: -122.457119 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -30.054 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: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -122.232599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.232599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.232599 (E_RNA) where: Base-Base interactions energy: -60.247 where: short stacking energy: -32.985 Base-Backbone interact. energy: 2.352 local terms energy: -64.337048 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -2.476 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -4.615 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: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -568.094185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.094185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.094185 (E_RNA) where: Base-Base interactions energy: -410.421 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.213 local terms energy: -157.459530 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -552.926412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.926412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.926412 (E_RNA) where: Base-Base interactions energy: -397.061 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.007 local terms energy: -156.520967 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -553.879244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.879244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.879244 (E_RNA) where: Base-Base interactions energy: -399.005 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.441 local terms energy: -154.433294 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -49.384 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: 357 Temperature: 1.050000 Total energy: -542.849726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.849726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.849726 (E_RNA) where: Base-Base interactions energy: -397.823 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.001 local terms energy: -146.377140 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -522.413060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.413060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.413060 (E_RNA) where: Base-Base interactions energy: -372.691 where: short stacking energy: -146.553 Base-Backbone interact. energy: -0.009 local terms energy: -149.712601 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -42.749 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: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -500.328970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.328970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.328970 (E_RNA) where: Base-Base interactions energy: -369.656 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.100 local terms energy: -130.572985 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -518.103259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.103259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.103259 (E_RNA) where: Base-Base interactions energy: -380.688 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.031 local terms energy: -137.384332 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -46.351 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: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -476.130829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.130829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.130829 (E_RNA) where: Base-Base interactions energy: -338.432 where: short stacking energy: -133.588 Base-Backbone interact. energy: -0.191 local terms energy: -137.629381 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -423.108933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.108933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.108933 (E_RNA) where: Base-Base interactions energy: -294.760 where: short stacking energy: -120.422 Base-Backbone interact. energy: -0.175 local terms energy: -128.173576 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -31.808 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: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -140.377789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.377789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.377789 (E_RNA) where: Base-Base interactions energy: -50.882 where: short stacking energy: -32.522 Base-Backbone interact. energy: -0.573 local terms energy: -89.188745 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -566.189760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.189760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.189760 (E_RNA) where: Base-Base interactions energy: -406.351 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.339 local terms energy: -159.499921 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -50.395 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: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -556.100200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.100200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.100200 (E_RNA) where: Base-Base interactions energy: -393.102 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.029 local terms energy: -162.969276 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -45.783 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: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -544.342130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.342130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.342130 (E_RNA) where: Base-Base interactions energy: -394.050 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.001 local terms energy: -150.290537 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -47.581 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: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -543.163497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.163497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.163497 (E_RNA) where: Base-Base interactions energy: -381.612 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.001 local terms energy: -161.549807 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -46.972 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: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -512.689320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.689320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.689320 (E_RNA) where: Base-Base interactions energy: -374.792 where: short stacking energy: -135.679 Base-Backbone interact. energy: 0.247 local terms energy: -138.144325 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -532.859038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.859038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.859038 (E_RNA) where: Base-Base interactions energy: -382.098 where: short stacking energy: -150.453 Base-Backbone interact. energy: -0.052 local terms energy: -150.709089 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -45.881 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: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -496.379489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.379489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.379489 (E_RNA) where: Base-Base interactions energy: -356.544 where: short stacking energy: -139.409 Base-Backbone interact. energy: -0.077 local terms energy: -139.759114 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -42.093 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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -513.602936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.602936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.602936 (E_RNA) where: Base-Base interactions energy: -363.437 where: short stacking energy: -139.710 Base-Backbone interact. energy: -0.004 local terms energy: -150.348501 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -426.859474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.859474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.859474 (E_RNA) where: Base-Base interactions energy: -312.118 where: short stacking energy: -114.219 Base-Backbone interact. energy: 1.181 local terms energy: -115.922620 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -30.200 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -139.197630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.197630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.197630 (E_RNA) where: Base-Base interactions energy: -41.226 where: short stacking energy: -35.839 Base-Backbone interact. energy: 0.217 local terms energy: -98.188952 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -572.683784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.683784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.683784 (E_RNA) where: Base-Base interactions energy: -413.842 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.002 local terms energy: -158.840042 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -47.637 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: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -555.354534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.354534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.354534 (E_RNA) where: Base-Base interactions energy: -397.211 where: short stacking energy: -158.223 Base-Backbone interact. energy: -1.047 local terms energy: -157.097175 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.196 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: 359 Temperature: 1.000000 Total energy: -546.906103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.906103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.906103 (E_RNA) where: Base-Base interactions energy: -384.676 where: short stacking energy: -147.927 Base-Backbone interact. energy: -0.009 local terms energy: -162.221946 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -552.326648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.326648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.326648 (E_RNA) where: Base-Base interactions energy: -395.454 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.294 local terms energy: -156.578827 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.906 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -522.823269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.823269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.823269 (E_RNA) where: Base-Base interactions energy: -379.371 where: short stacking energy: -132.605 Base-Backbone interact. energy: 0.052 local terms energy: -143.503822 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -37.597 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: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -530.527856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.527856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.527856 (E_RNA) where: Base-Base interactions energy: -379.264 where: short stacking energy: -149.047 Base-Backbone interact. energy: -0.001 local terms energy: -151.262836 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -49.948 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: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -496.792142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.792142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.792142 (E_RNA) where: Base-Base interactions energy: -355.726 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.265 local terms energy: -140.801385 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -41.140 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: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -498.126013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.126013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.126013 (E_RNA) where: Base-Base interactions energy: -366.389 where: short stacking energy: -139.480 Base-Backbone interact. energy: -0.065 local terms energy: -131.671922 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -45.049 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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -432.260830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.260830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.260830 (E_RNA) where: Base-Base interactions energy: -303.232 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.171 local terms energy: -128.973034 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -126.728969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.728969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.728969 (E_RNA) where: Base-Base interactions energy: -57.747 where: short stacking energy: -34.047 Base-Backbone interact. energy: 4.260 local terms energy: -73.764911 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: 3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -564.399386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.399386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.399386 (E_RNA) where: Base-Base interactions energy: -403.247 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.000 local terms energy: -161.152028 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -49.689 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: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -549.889112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.889112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.889112 (E_RNA) where: Base-Base interactions energy: -390.169 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.244 local terms energy: -159.476101 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -49.467 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: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -550.210438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.210438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.210438 (E_RNA) where: Base-Base interactions energy: -391.414 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.001 local terms energy: -158.795482 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -48.185 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -541.013464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.013464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.013464 (E_RNA) where: Base-Base interactions energy: -388.791 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.057 local terms energy: -152.166322 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -49.344 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: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -534.187616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.187616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.187616 (E_RNA) where: Base-Base interactions energy: -381.532 where: short stacking energy: -150.491 Base-Backbone interact. energy: -0.002 local terms energy: -152.653940 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -526.309887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.309887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.309887 (E_RNA) where: Base-Base interactions energy: -381.924 where: short stacking energy: -146.916 Base-Backbone interact. energy: -0.014 local terms energy: -144.372296 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -513.380235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.380235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.380235 (E_RNA) where: Base-Base interactions energy: -366.518 where: short stacking energy: -140.420 Base-Backbone interact. energy: -0.001 local terms energy: -146.861173 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -45.116 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: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -486.567116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.567116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.567116 (E_RNA) where: Base-Base interactions energy: -357.605 where: short stacking energy: -136.047 Base-Backbone interact. energy: -0.231 local terms energy: -129.523870 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -466.989788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.989788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.989788 (E_RNA) where: Base-Base interactions energy: -333.137 where: short stacking energy: -133.084 Base-Backbone interact. energy: -0.135 local terms energy: -133.718036 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -116.317127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.317127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.317127 (E_RNA) where: Base-Base interactions energy: -40.481 where: short stacking energy: -34.597 Base-Backbone interact. energy: -0.429 local terms energy: -75.406625 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: 1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -565.062745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.062745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.062745 (E_RNA) where: Base-Base interactions energy: -404.457 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.003 local terms energy: -160.601857 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.457 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: 361 Temperature: 0.950000 Total energy: -554.551670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.551670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.551670 (E_RNA) where: Base-Base interactions energy: -395.463 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.182 local terms energy: -158.907180 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -47.528 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: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -543.602100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.602100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.602100 (E_RNA) where: Base-Base interactions energy: -393.672 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.696 local terms energy: -149.233965 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -47.816 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: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -549.534662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.534662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.534662 (E_RNA) where: Base-Base interactions energy: -403.102 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.001 local terms energy: -146.431669 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -49.358 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: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -537.174624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.174624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.174624 (E_RNA) where: Base-Base interactions energy: -389.529 where: short stacking energy: -149.712 Base-Backbone interact. energy: -0.000 local terms energy: -147.692319 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -527.664403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.664403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.664403 (E_RNA) where: Base-Base interactions energy: -371.005 where: short stacking energy: -135.945 Base-Backbone interact. energy: -0.001 local terms energy: -157.189861 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -507.384490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.384490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.384490 (E_RNA) where: Base-Base interactions energy: -369.085 where: short stacking energy: -137.908 Base-Backbone interact. energy: -0.003 local terms energy: -138.296824 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -46.300 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: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -513.399545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.399545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.399545 (E_RNA) where: Base-Base interactions energy: -369.487 where: short stacking energy: -146.673 Base-Backbone interact. energy: -0.076 local terms energy: -143.836964 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -45.710 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: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -468.355019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.355019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.355019 (E_RNA) where: Base-Base interactions energy: -356.308 where: short stacking energy: -137.890 Base-Backbone interact. energy: 1.258 local terms energy: -113.305336 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -40.947 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -134.003546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.003546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.003546 (E_RNA) where: Base-Base interactions energy: -50.738 where: short stacking energy: -35.612 Base-Backbone interact. energy: -0.000 local terms energy: -83.265085 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -560.822790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.822790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.822790 (E_RNA) where: Base-Base interactions energy: -396.601 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.001 local terms energy: -164.221155 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -49.646 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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -555.157424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.157424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.157424 (E_RNA) where: Base-Base interactions energy: -396.186 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.041 local terms energy: -158.930134 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -49.329 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -556.449462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.449462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.449462 (E_RNA) where: Base-Base interactions energy: -398.327 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.002 local terms energy: -158.120840 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -45.785 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: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -541.317432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.317432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.317432 (E_RNA) where: Base-Base interactions energy: -385.331 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.598 local terms energy: -155.388144 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -526.907834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.907834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.907834 (E_RNA) where: Base-Base interactions energy: -375.229 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.062 local terms energy: -151.616552 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -531.671228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.671228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.671228 (E_RNA) where: Base-Base interactions energy: -387.377 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.027 local terms energy: -144.267507 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -45.395 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: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -523.942667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.942667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.942667 (E_RNA) where: Base-Base interactions energy: -371.758 where: short stacking energy: -143.593 Base-Backbone interact. energy: -0.005 local terms energy: -152.180057 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -500.668952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.668952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.668952 (E_RNA) where: Base-Base interactions energy: -368.355 where: short stacking energy: -136.878 Base-Backbone interact. energy: -0.058 local terms energy: -132.646260 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -440.361483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.361483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.361483 (E_RNA) where: Base-Base interactions energy: -328.444 where: short stacking energy: -125.559 Base-Backbone interact. energy: -0.939 local terms energy: -110.978268 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -38.566 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -121.787748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.787748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.787748 (E_RNA) where: Base-Base interactions energy: -48.875 where: short stacking energy: -38.511 Base-Backbone interact. energy: -1.170 local terms energy: -71.742455 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: 2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -584.536609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.536609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.536609 (E_RNA) where: Base-Base interactions energy: -415.556 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.001 local terms energy: -168.980269 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -560.394634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.394634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.394634 (E_RNA) where: Base-Base interactions energy: -393.644 where: short stacking energy: -154.546 Base-Backbone interact. energy: -0.001 local terms energy: -166.749072 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -50.532 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: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -555.088846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.088846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.088846 (E_RNA) where: Base-Base interactions energy: -391.982 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.001 local terms energy: -163.106510 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.460 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: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -541.423137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.423137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.423137 (E_RNA) where: Base-Base interactions energy: -384.989 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.004 local terms energy: -156.680011 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -519.929019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.929019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.929019 (E_RNA) where: Base-Base interactions energy: -370.059 where: short stacking energy: -143.497 Base-Backbone interact. energy: -0.130 local terms energy: -149.740409 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -43.058 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: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -512.577705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.577705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577705 (E_RNA) where: Base-Base interactions energy: -364.048 where: short stacking energy: -137.765 Base-Backbone interact. energy: -0.137 local terms energy: -148.392204 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -41.417 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: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -524.116858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.116858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.116858 (E_RNA) where: Base-Base interactions energy: -376.581 where: short stacking energy: -146.921 Base-Backbone interact. energy: -0.022 local terms energy: -147.513997 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -43.714 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: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -502.394404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.394404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.394404 (E_RNA) where: Base-Base interactions energy: -361.906 where: short stacking energy: -138.780 Base-Backbone interact. energy: -0.656 local terms energy: -139.832005 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -410.493564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.493564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.493564 (E_RNA) where: Base-Base interactions energy: -286.954 where: short stacking energy: -115.731 Base-Backbone interact. energy: -0.108 local terms energy: -123.431514 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -33.525 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: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -123.080204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.080204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.080204 (E_RNA) where: Base-Base interactions energy: -59.209 where: short stacking energy: -37.579 Base-Backbone interact. energy: 1.964 local terms energy: -65.834904 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: 6.092 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: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -567.557859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.557859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.557859 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.003 local terms energy: -164.336985 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -556.828555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.828555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.828555 (E_RNA) where: Base-Base interactions energy: -391.475 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.082 local terms energy: -165.271797 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -551.541640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.541640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.541640 (E_RNA) where: Base-Base interactions energy: -388.877 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.001 local terms energy: -162.662928 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -542.751661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.751661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.751661 (E_RNA) where: Base-Base interactions energy: -382.270 where: short stacking energy: -144.494 Base-Backbone interact. energy: -1.265 local terms energy: -159.265731 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -526.089973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.089973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.089973 (E_RNA) where: Base-Base interactions energy: -371.719 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.004 local terms energy: -154.367663 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -48.168 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: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -501.832508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.832508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.832508 (E_RNA) where: Base-Base interactions energy: -361.726 where: short stacking energy: -136.586 Base-Backbone interact. energy: 1.428 local terms energy: -141.535330 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -39.604 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: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -489.479837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.479837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.479837 (E_RNA) where: Base-Base interactions energy: -349.844 where: short stacking energy: -137.243 Base-Backbone interact. energy: -0.137 local terms energy: -139.499460 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -40.262 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: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -507.877514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.877514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.877514 (E_RNA) where: Base-Base interactions energy: -365.766 where: short stacking energy: -140.666 Base-Backbone interact. energy: -0.009 local terms energy: -142.102871 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -42.766 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: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -435.727764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.727764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.727764 (E_RNA) where: Base-Base interactions energy: -306.993 where: short stacking energy: -113.283 Base-Backbone interact. energy: -0.944 local terms energy: -127.790346 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -121.918369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.918369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.918369 (E_RNA) where: Base-Base interactions energy: -38.988 where: short stacking energy: -38.988 Base-Backbone interact. energy: 2.028 local terms energy: -84.958083 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: 3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -571.204863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.204863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.204863 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.660 local terms energy: -158.399177 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.698 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: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -559.356649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.356649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.356649 (E_RNA) where: Base-Base interactions energy: -390.309 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.961 local terms energy: -168.086674 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -51.099 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -554.244579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.244579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.244579 (E_RNA) where: Base-Base interactions energy: -392.562 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.123 local terms energy: -161.558979 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -543.865584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.865584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.865584 (E_RNA) where: Base-Base interactions energy: -392.198 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.003 local terms energy: -151.664815 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -47.570 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: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -532.610625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.610625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.610625 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.798 local terms energy: -130.911391 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -519.111871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.111871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.111871 (E_RNA) where: Base-Base interactions energy: -377.663 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.100 local terms energy: -141.348735 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -40.655 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: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -499.940726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.940726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.940726 (E_RNA) where: Base-Base interactions energy: -372.989 where: short stacking energy: -141.745 Base-Backbone interact. energy: -0.017 local terms energy: -127.799379 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -494.749845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.749845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.749845 (E_RNA) where: Base-Base interactions energy: -354.440 where: short stacking energy: -129.612 Base-Backbone interact. energy: -0.197 local terms energy: -140.112395 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -40.594 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: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -455.258801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.258801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.258801 (E_RNA) where: Base-Base interactions energy: -319.005 where: short stacking energy: -121.182 Base-Backbone interact. energy: -0.092 local terms energy: -136.161568 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -39.603 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: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -129.069335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.069335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.069335 (E_RNA) where: Base-Base interactions energy: -51.329 where: short stacking energy: -33.561 Base-Backbone interact. energy: -1.671 local terms energy: -76.069505 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: 6.856 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: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -569.028738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.028738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.028738 (E_RNA) where: Base-Base interactions energy: -406.793 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.003 local terms energy: -162.232567 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -559.319186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.319186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.319186 (E_RNA) where: Base-Base interactions energy: -391.320 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.590 local terms energy: -167.409932 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -48.537 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: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -535.347281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.347281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.347281 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -145.733 Base-Backbone interact. energy: -0.529 local terms energy: -148.836632 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -42.872 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: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -536.987517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.987517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.987517 (E_RNA) where: Base-Base interactions energy: -388.614 where: short stacking energy: -146.586 Base-Backbone interact. energy: -0.083 local terms energy: -148.290968 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -42.482 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: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -539.264090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.264090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.264090 (E_RNA) where: Base-Base interactions energy: -382.607 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.150 local terms energy: -156.729856 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -510.194966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.194966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.194966 (E_RNA) where: Base-Base interactions energy: -364.250 where: short stacking energy: -139.882 Base-Backbone interact. energy: -0.324 local terms energy: -145.621246 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -45.360 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -486.590352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.590352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.590352 (E_RNA) where: Base-Base interactions energy: -351.898 where: short stacking energy: -133.105 Base-Backbone interact. energy: 0.441 local terms energy: -135.133329 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -38.290 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: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -483.018108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.018108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.018108 (E_RNA) where: Base-Base interactions energy: -344.934 where: short stacking energy: -131.398 Base-Backbone interact. energy: -0.003 local terms energy: -139.535970 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -493.709621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.709621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.709621 (E_RNA) where: Base-Base interactions energy: -361.071 where: short stacking energy: -136.368 Base-Backbone interact. energy: -0.106 local terms energy: -132.532745 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -41.622 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -127.120195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.120195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.120195 (E_RNA) where: Base-Base interactions energy: -39.180 where: short stacking energy: -35.433 Base-Backbone interact. energy: -1.391 local terms energy: -86.548953 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -2.204 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: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -566.042481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.042481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.042481 (E_RNA) where: Base-Base interactions energy: -400.239 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.001 local terms energy: -165.802643 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -47.528 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: 367 Temperature: 0.950000 Total energy: -566.265222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.265222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.265222 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.221 local terms energy: -164.167155 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -547.374822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.374822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.374822 (E_RNA) where: Base-Base interactions energy: -394.376 where: short stacking energy: -150.951 Base-Backbone interact. energy: 0.910 local terms energy: -153.908497 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -49.423 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -544.751667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.751667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.751667 (E_RNA) where: Base-Base interactions energy: -400.009 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.046 local terms energy: -145.489877 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -544.899026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.899026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.899026 (E_RNA) where: Base-Base interactions energy: -396.213 where: short stacking energy: -153.849 Base-Backbone interact. energy: -0.001 local terms energy: -148.685686 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -529.167022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.167022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.167022 (E_RNA) where: Base-Base interactions energy: -384.053 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.026 local terms energy: -145.088536 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -45.999 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: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -507.537583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.537583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.537583 (E_RNA) where: Base-Base interactions energy: -366.760 where: short stacking energy: -141.558 Base-Backbone interact. energy: -0.042 local terms energy: -140.735545 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -492.328401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.328401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.328401 (E_RNA) where: Base-Base interactions energy: -351.764 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.453 local terms energy: -140.111284 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -43.983 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: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -487.476230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.476230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.476230 (E_RNA) where: Base-Base interactions energy: -366.508 where: short stacking energy: -135.147 Base-Backbone interact. energy: -0.098 local terms energy: -120.870752 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -124.795256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.795256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.795256 (E_RNA) where: Base-Base interactions energy: -55.208 where: short stacking energy: -44.870 Base-Backbone interact. energy: -0.408 local terms energy: -69.179028 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -569.625993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.625993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.625993 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.002 local terms energy: -160.802490 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -47.917 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: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -561.352969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.352969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.352969 (E_RNA) where: Base-Base interactions energy: -408.840 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.258 local terms energy: -152.254766 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -47.664 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: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -545.723241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.723241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.723241 (E_RNA) where: Base-Base interactions energy: -390.671 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.045 local terms energy: -155.601053 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -544.160735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.160735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.160735 (E_RNA) where: Base-Base interactions energy: -386.388 where: short stacking energy: -148.751 Base-Backbone interact. energy: -0.003 local terms energy: -158.468185 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -534.997441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.997441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.997441 (E_RNA) where: Base-Base interactions energy: -384.769 where: short stacking energy: -145.933 Base-Backbone interact. energy: -0.002 local terms energy: -150.225887 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -46.475 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: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -515.784567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.784567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.784567 (E_RNA) where: Base-Base interactions energy: -371.477 where: short stacking energy: -143.636 Base-Backbone interact. energy: -0.004 local terms energy: -144.303719 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -44.111 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: 368 Temperature: 1.200000 Total energy: -520.228887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.228887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.228887 (E_RNA) where: Base-Base interactions energy: -376.505 where: short stacking energy: -147.512 Base-Backbone interact. energy: -0.001 local terms energy: -143.723341 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -43.185 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: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -514.865861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.865861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.865861 (E_RNA) where: Base-Base interactions energy: -371.458 where: short stacking energy: -136.935 Base-Backbone interact. energy: -0.162 local terms energy: -143.246045 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -43.067 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: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -490.455508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.455508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.455508 (E_RNA) where: Base-Base interactions energy: -359.415 where: short stacking energy: -137.421 Base-Backbone interact. energy: 0.411 local terms energy: -131.450932 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -42.100 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: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -130.299379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.299379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.299379 (E_RNA) where: Base-Base interactions energy: -54.185 where: short stacking energy: -38.972 Base-Backbone interact. energy: -0.409 local terms energy: -75.704831 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: 4.422 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: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -576.372955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.372955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.372955 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.012 local terms energy: -166.708442 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.947 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: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -554.976712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.976712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.976712 (E_RNA) where: Base-Base interactions energy: -396.463 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.206 local terms energy: -159.273559 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -553.294432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.294432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294432 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -149.829 Base-Backbone interact. energy: -0.363 local terms energy: -164.039698 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -49.406 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -545.830312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.830312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.830312 (E_RNA) where: Base-Base interactions energy: -386.078 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.011 local terms energy: -159.741383 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -530.908481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.908481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.908481 (E_RNA) where: Base-Base interactions energy: -390.275 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.027 local terms energy: -140.606235 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -517.175261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.175261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.175261 (E_RNA) where: Base-Base interactions energy: -374.249 where: short stacking energy: -142.585 Base-Backbone interact. energy: -0.047 local terms energy: -143.172151 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -39.321 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: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -501.027398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.027398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.027398 (E_RNA) where: Base-Base interactions energy: -359.820 where: short stacking energy: -135.751 Base-Backbone interact. energy: -0.025 local terms energy: -141.182067 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -45.558 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: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -510.068104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.068104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.068104 (E_RNA) where: Base-Base interactions energy: -375.569 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.021 local terms energy: -134.838501 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -502.837054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.837054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.837054 (E_RNA) where: Base-Base interactions energy: -359.526 where: short stacking energy: -140.771 Base-Backbone interact. energy: -0.008 local terms energy: -143.302821 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -43.759 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -128.094983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.094983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.094983 (E_RNA) where: Base-Base interactions energy: -23.866 where: short stacking energy: -22.415 Base-Backbone interact. energy: -0.548 local terms energy: -104.173005 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -552.632073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.632073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.632073 (E_RNA) where: Base-Base interactions energy: -397.334 where: short stacking energy: -151.723 Base-Backbone interact. energy: 0.066 local terms energy: -156.127196 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -566.344666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.344666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.344666 (E_RNA) where: Base-Base interactions energy: -405.303 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.007 local terms energy: -161.034298 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -48.435 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: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -557.105063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.105063 (E_RNA) where: Base-Base interactions energy: -395.124 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.186 local terms energy: -161.794806 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -50.218 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: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -549.521031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.521031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.521031 (E_RNA) where: Base-Base interactions energy: -397.270 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.352 local terms energy: -151.898161 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -524.848702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.848702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.848702 (E_RNA) where: Base-Base interactions energy: -375.259 where: short stacking energy: -141.300 Base-Backbone interact. energy: -0.131 local terms energy: -149.458968 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -44.121 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: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -521.757512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.757512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.757512 (E_RNA) where: Base-Base interactions energy: -374.209 where: short stacking energy: -145.461 Base-Backbone interact. energy: 0.069 local terms energy: -147.617152 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -45.763 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: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -503.146646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.146646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.146646 (E_RNA) where: Base-Base interactions energy: -363.974 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.112 local terms energy: -139.060976 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -41.705 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: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -506.871383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.871383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.871383 (E_RNA) where: Base-Base interactions energy: -373.981 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.414 local terms energy: -132.476213 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -44.480 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: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -498.517430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.517430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.517430 (E_RNA) where: Base-Base interactions energy: -362.582 where: short stacking energy: -138.247 Base-Backbone interact. energy: 0.745 local terms energy: -136.679796 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -43.168 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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -119.550181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.550181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.550181 (E_RNA) where: Base-Base interactions energy: -45.499 where: short stacking energy: -22.374 Base-Backbone interact. energy: -0.492 local terms energy: -73.558919 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: 3.472 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: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -558.875934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.875934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875934 (E_RNA) where: Base-Base interactions energy: -395.108 where: short stacking energy: -158.371 Base-Backbone interact. energy: 0.230 local terms energy: -163.998331 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.355 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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -570.133438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.133438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.133438 (E_RNA) where: Base-Base interactions energy: -399.697 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.002 local terms energy: -170.434109 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -50.126 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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -553.013386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.013386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.013386 (E_RNA) where: Base-Base interactions energy: -389.891 where: short stacking energy: -148.248 Base-Backbone interact. energy: -0.003 local terms energy: -163.119351 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -545.465866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.465866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.465866 (E_RNA) where: Base-Base interactions energy: -394.404 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.229 local terms energy: -151.107887 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -537.327921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.327921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.327921 (E_RNA) where: Base-Base interactions energy: -387.097 where: short stacking energy: -143.896 Base-Backbone interact. energy: -0.291 local terms energy: -149.939045 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -524.346253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.346253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.346253 (E_RNA) where: Base-Base interactions energy: -373.641 where: short stacking energy: -144.941 Base-Backbone interact. energy: -1.196 local terms energy: -149.750271 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -500.469923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.469923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.469923 (E_RNA) where: Base-Base interactions energy: -369.534 where: short stacking energy: -136.668 Base-Backbone interact. energy: -0.054 local terms energy: -130.881055 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -480.344361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.344361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.344361 (E_RNA) where: Base-Base interactions energy: -344.918 where: short stacking energy: -134.848 Base-Backbone interact. energy: -0.046 local terms energy: -135.380776 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -40.814 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: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -505.215660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.215660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.215660 (E_RNA) where: Base-Base interactions energy: -373.043 where: short stacking energy: -143.744 Base-Backbone interact. energy: -0.044 local terms energy: -132.128478 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -45.185 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: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -137.005250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.005250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.005250 (E_RNA) where: Base-Base interactions energy: -39.614 where: short stacking energy: -28.854 Base-Backbone interact. energy: 1.335 local terms energy: -98.725571 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -567.418290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.418290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.418290 (E_RNA) where: Base-Base interactions energy: -401.696 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.003 local terms energy: -165.719874 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.593 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: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -558.175177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.175177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.175177 (E_RNA) where: Base-Base interactions energy: -401.597 where: short stacking energy: -158.248 Base-Backbone interact. energy: 1.416 local terms energy: -157.994470 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -545.023644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.023644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.023644 (E_RNA) where: Base-Base interactions energy: -386.532 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.028 local terms energy: -158.463439 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -536.585180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.585180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.585180 (E_RNA) where: Base-Base interactions energy: -380.670 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.006 local terms energy: -155.908397 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -49.677 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: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -540.168188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.168188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.168188 (E_RNA) where: Base-Base interactions energy: -389.731 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.024 local terms energy: -150.412862 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.776 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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -518.686797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.686797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.686797 (E_RNA) where: Base-Base interactions energy: -371.776 where: short stacking energy: -143.472 Base-Backbone interact. energy: -0.001 local terms energy: -146.910053 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -45.421 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: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -510.816585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.816585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.816585 (E_RNA) where: Base-Base interactions energy: -374.003 where: short stacking energy: -142.668 Base-Backbone interact. energy: -0.072 local terms energy: -136.740733 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -41.201 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: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -485.437031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.437031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.437031 (E_RNA) where: Base-Base interactions energy: -354.072 where: short stacking energy: -126.399 Base-Backbone interact. energy: -0.004 local terms energy: -131.360314 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -39.927 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: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -435.076335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.076335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.076335 (E_RNA) where: Base-Base interactions energy: -311.274 where: short stacking energy: -120.043 Base-Backbone interact. energy: -0.179 local terms energy: -123.805224 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -133.125074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.125074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.125074 (E_RNA) where: Base-Base interactions energy: -59.947 where: short stacking energy: -41.900 Base-Backbone interact. energy: 0.063 local terms energy: -73.240404 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: 3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -573.967270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.967270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.967270 (E_RNA) where: Base-Base interactions energy: -402.542 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.172 local terms energy: -171.253656 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -554.356228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.356228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.356228 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.007 local terms energy: -153.220728 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -50.005 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: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -563.862119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.862119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.862119 (E_RNA) where: Base-Base interactions energy: -403.372 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.001 local terms energy: -160.489070 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.897 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: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -532.102001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.102001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.102001 (E_RNA) where: Base-Base interactions energy: -378.534 where: short stacking energy: -145.500 Base-Backbone interact. energy: -0.018 local terms energy: -153.549940 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -535.021342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.021342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.021342 (E_RNA) where: Base-Base interactions energy: -379.786 where: short stacking energy: -147.412 Base-Backbone interact. energy: -0.005 local terms energy: -155.229886 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -48.591 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: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -505.669937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.669937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.669937 (E_RNA) where: Base-Base interactions energy: -367.742 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.003 local terms energy: -142.155311 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -518.087446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.087446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.087446 (E_RNA) where: Base-Base interactions energy: -363.756 where: short stacking energy: -139.862 Base-Backbone interact. energy: -0.002 local terms energy: -154.329675 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -45.329 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -505.199828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.199828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.199828 (E_RNA) where: Base-Base interactions energy: -360.936 where: short stacking energy: -133.727 Base-Backbone interact. energy: -0.285 local terms energy: -143.978222 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -432.019977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.019977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.019977 (E_RNA) where: Base-Base interactions energy: -311.756 where: short stacking energy: -120.494 Base-Backbone interact. energy: -0.313 local terms energy: -119.951064 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -31.730 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: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -134.099311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.099311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.099311 (E_RNA) where: Base-Base interactions energy: -43.834 where: short stacking energy: -29.476 Base-Backbone interact. energy: 0.750 local terms energy: -91.420506 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -565.943756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.943756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.943756 (E_RNA) where: Base-Base interactions energy: -397.702 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.248 local terms energy: -167.993442 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.556 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: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -562.979916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.979916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.979916 (E_RNA) where: Base-Base interactions energy: -404.303 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.001 local terms energy: -158.676217 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -49.975 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: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -552.405414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.405414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.405414 (E_RNA) where: Base-Base interactions energy: -395.455 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.001 local terms energy: -156.949361 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -551.717274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.717274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.717274 (E_RNA) where: Base-Base interactions energy: -400.598 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.000 local terms energy: -151.118510 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -536.163977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.163977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.163977 (E_RNA) where: Base-Base interactions energy: -386.196 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.004 local terms energy: -149.964080 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -516.999415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.999415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.999415 (E_RNA) where: Base-Base interactions energy: -376.957 where: short stacking energy: -136.331 Base-Backbone interact. energy: -0.312 local terms energy: -139.781180 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -526.698252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.698252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.698252 (E_RNA) where: Base-Base interactions energy: -379.583 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.001 local terms energy: -147.114995 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -45.214 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: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -501.152642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.152642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.152642 (E_RNA) where: Base-Base interactions energy: -363.514 where: short stacking energy: -134.411 Base-Backbone interact. energy: -0.151 local terms energy: -137.488460 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -470.685017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.685017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.685017 (E_RNA) where: Base-Base interactions energy: -331.550 where: short stacking energy: -130.840 Base-Backbone interact. energy: -0.195 local terms energy: -138.940185 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -38.023 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -128.242363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.242363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.242363 (E_RNA) where: Base-Base interactions energy: -51.730 where: short stacking energy: -28.822 Base-Backbone interact. energy: -0.640 local terms energy: -75.871712 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: 1.544 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: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -564.843648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.843648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843648 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.267 local terms energy: -165.773439 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -559.963824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.963824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.963824 (E_RNA) where: Base-Base interactions energy: -387.445 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.023 local terms energy: -172.496030 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -46.240 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: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -542.470773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.470773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.470773 (E_RNA) where: Base-Base interactions energy: -385.723 where: short stacking energy: -139.787 Base-Backbone interact. energy: -0.004 local terms energy: -156.743892 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -47.068 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: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -544.900702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.900702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.900702 (E_RNA) where: Base-Base interactions energy: -389.529 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.041 local terms energy: -155.330020 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -44.582 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: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -544.767941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.767941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.767941 (E_RNA) where: Base-Base interactions energy: -388.344 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.077 local terms energy: -156.346721 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -46.057 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: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -520.915115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.915115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.915115 (E_RNA) where: Base-Base interactions energy: -371.753 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.005 local terms energy: -149.315566 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -503.095433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.095433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.095433 (E_RNA) where: Base-Base interactions energy: -353.848 where: short stacking energy: -137.584 Base-Backbone interact. energy: -0.002 local terms energy: -150.523477 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -519.363323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.363323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.363323 (E_RNA) where: Base-Base interactions energy: -375.706 where: short stacking energy: -137.479 Base-Backbone interact. energy: -0.001 local terms energy: -143.657054 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -45.947 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -485.650958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.650958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.650958 (E_RNA) where: Base-Base interactions energy: -348.824 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.015 local terms energy: -136.811120 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -42.568 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: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -131.984090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.984090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.984090 (E_RNA) where: Base-Base interactions energy: -36.148 where: short stacking energy: -37.933 Base-Backbone interact. energy: -0.121 local terms energy: -95.714847 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -565.623557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.623557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.623557 (E_RNA) where: Base-Base interactions energy: -403.314 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.905 local terms energy: -162.076158 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -560.277363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.277363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.277363 (E_RNA) where: Base-Base interactions energy: -403.126 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.001 local terms energy: -157.150260 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -547.348774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.348774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.348774 (E_RNA) where: Base-Base interactions energy: -386.358 where: short stacking energy: -148.300 Base-Backbone interact. energy: -0.001 local terms energy: -160.989835 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -46.861 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: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -547.595897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.595897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.595897 (E_RNA) where: Base-Base interactions energy: -388.334 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.003 local terms energy: -159.258874 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -540.143956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.143956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.143956 (E_RNA) where: Base-Base interactions energy: -397.153 where: short stacking energy: -150.443 Base-Backbone interact. energy: 0.291 local terms energy: -143.281379 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -43.242 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: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -523.644079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.644079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.644079 (E_RNA) where: Base-Base interactions energy: -374.710 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.004 local terms energy: -148.930635 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -45.252 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: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -517.520640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.520640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.520640 (E_RNA) where: Base-Base interactions energy: -381.083 where: short stacking energy: -151.227 Base-Backbone interact. energy: -0.742 local terms energy: -137.061553 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -495.191585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.191585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.191585 (E_RNA) where: Base-Base interactions energy: -365.026 where: short stacking energy: -135.804 Base-Backbone interact. energy: -0.054 local terms energy: -130.111669 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -41.808 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -494.596863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.596863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.596863 (E_RNA) where: Base-Base interactions energy: -366.323 where: short stacking energy: -141.272 Base-Backbone interact. energy: -0.006 local terms energy: -128.267807 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -43.283 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: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -124.190510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.190510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.190510 (E_RNA) where: Base-Base interactions energy: -52.854 where: short stacking energy: -32.409 Base-Backbone interact. energy: 3.587 local terms energy: -74.923405 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -1.094 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: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -566.591555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.591555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591555 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -156.980 Base-Backbone interact. energy: 0.368 local terms energy: -163.378030 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -564.900876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.900876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.900876 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.000 local terms energy: -154.089721 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -50.477 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -553.850885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.850885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.850885 (E_RNA) where: Base-Base interactions energy: -397.129 where: short stacking energy: -154.713 Base-Backbone interact. energy: -0.004 local terms energy: -156.717531 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -48.280 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: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -544.544215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.544215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.544215 (E_RNA) where: Base-Base interactions energy: -387.853 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.130 local terms energy: -156.561827 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -46.638 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: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -545.315589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.315589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.315589 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.092 local terms energy: -160.786634 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -44.862 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: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -531.359640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.359640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.359640 (E_RNA) where: Base-Base interactions energy: -375.953 where: short stacking energy: -140.518 Base-Backbone interact. energy: -0.265 local terms energy: -155.142118 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -519.594547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.594547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.594547 (E_RNA) where: Base-Base interactions energy: -372.343 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.206 local terms energy: -147.046043 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -48.766 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: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -514.596190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.596190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.596190 (E_RNA) where: Base-Base interactions energy: -374.919 where: short stacking energy: -139.759 Base-Backbone interact. energy: -0.687 local terms energy: -138.989930 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -44.490 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: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -452.518812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.518812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.518812 (E_RNA) where: Base-Base interactions energy: -312.380 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.360 local terms energy: -139.779306 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -38.029 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: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -129.551746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.551746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.551746 (E_RNA) where: Base-Base interactions energy: -61.156 where: short stacking energy: -38.124 Base-Backbone interact. energy: -0.721 local terms energy: -67.674552 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: 3.420 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: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -568.413287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.413287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413287 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.267 local terms energy: -164.677611 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.000 (S_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: 378 Temperature: 0.950000 Total energy: -551.659822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.659822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.659822 (E_RNA) where: Base-Base interactions energy: -399.910 where: short stacking energy: -148.423 Base-Backbone interact. energy: -0.219 local terms energy: -151.985361 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -555.220899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.220899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.220899 (E_RNA) where: Base-Base interactions energy: -391.549 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.001 local terms energy: -163.671590 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -50.972 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -548.394712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.394712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.394712 (E_RNA) where: Base-Base interactions energy: -389.784 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.002 local terms energy: -158.608702 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -47.390 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: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -538.015846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.015846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.015846 (E_RNA) where: Base-Base interactions energy: -385.641 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.000 local terms energy: -152.374024 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -44.735 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: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -517.784675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.784675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.784675 (E_RNA) where: Base-Base interactions energy: -382.464 where: short stacking energy: -150.560 Base-Backbone interact. energy: -0.056 local terms energy: -135.263930 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -44.051 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: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -523.786895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.786895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.786895 (E_RNA) where: Base-Base interactions energy: -370.913 where: short stacking energy: -146.869 Base-Backbone interact. energy: -0.004 local terms energy: -152.870596 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -48.425 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: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -506.494037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.494037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.494037 (E_RNA) where: Base-Base interactions energy: -368.843 where: short stacking energy: -138.664 Base-Backbone interact. energy: 0.095 local terms energy: -137.746231 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -44.689 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: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -483.202853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.202853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.202853 (E_RNA) where: Base-Base interactions energy: -343.697 where: short stacking energy: -131.394 Base-Backbone interact. energy: -0.390 local terms energy: -139.115374 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -42.933 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: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -124.756220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.756220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.756220 (E_RNA) where: Base-Base interactions energy: -50.225 where: short stacking energy: -35.477 Base-Backbone interact. energy: -0.797 local terms energy: -73.734426 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -11.171 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -570.687497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.687497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.687497 (E_RNA) where: Base-Base interactions energy: -409.456 where: short stacking energy: -158.182 Base-Backbone interact. energy: 1.234 local terms energy: -162.465540 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -558.801701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.801701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.801701 (E_RNA) where: Base-Base interactions energy: -408.454 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.005 local terms energy: -152.435796 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -543.428183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.428183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.428183 (E_RNA) where: Base-Base interactions energy: -387.472 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.027 local terms energy: -155.928961 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -47.877 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: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -540.644501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.644501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.644501 (E_RNA) where: Base-Base interactions energy: -387.324 where: short stacking energy: -149.133 Base-Backbone interact. energy: -0.239 local terms energy: -153.082218 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -533.289889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.289889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.289889 (E_RNA) where: Base-Base interactions energy: -384.302 where: short stacking energy: -143.667 Base-Backbone interact. energy: -0.242 local terms energy: -148.745272 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -528.148294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.148294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.148294 (E_RNA) where: Base-Base interactions energy: -382.806 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.290 local terms energy: -145.051782 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -518.607137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.607137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.607137 (E_RNA) where: Base-Base interactions energy: -371.437 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.013 local terms energy: -147.156841 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -519.765436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.765436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.765436 (E_RNA) where: Base-Base interactions energy: -372.049 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.538 local terms energy: -147.177999 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -44.124 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: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -488.548417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.548417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.548417 (E_RNA) where: Base-Base interactions energy: -357.142 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.061 local terms energy: -131.944277 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -126.647726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.647726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.647726 (E_RNA) where: Base-Base interactions energy: -52.176 where: short stacking energy: -40.473 Base-Backbone interact. energy: -0.376 local terms energy: -74.095457 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -12.857 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: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -563.134033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.134033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.134033 (E_RNA) where: Base-Base interactions energy: -404.676 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.002 local terms energy: -158.456941 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -560.610080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.610080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.610080 (E_RNA) where: Base-Base interactions energy: -392.959 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.222 local terms energy: -167.428956 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -51.254 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: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -539.498495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.498495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.498495 (E_RNA) where: Base-Base interactions energy: -397.086 where: short stacking energy: -149.742 Base-Backbone interact. energy: -0.002 local terms energy: -142.410884 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -533.434127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.434127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.434127 (E_RNA) where: Base-Base interactions energy: -396.527 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.017 local terms energy: -136.891072 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -533.802067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.802067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.802067 (E_RNA) where: Base-Base interactions energy: -382.146 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.122 local terms energy: -151.592078 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -525.730710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.730710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.730710 (E_RNA) where: Base-Base interactions energy: -385.584 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.034 local terms energy: -140.995841 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -508.511513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.511513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.511513 (E_RNA) where: Base-Base interactions energy: -364.712 where: short stacking energy: -138.458 Base-Backbone interact. energy: -0.034 local terms energy: -143.765588 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -44.807 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: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -505.982928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.982928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.982928 (E_RNA) where: Base-Base interactions energy: -362.150 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.174 local terms energy: -143.659018 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -41.483 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: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -496.927929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.927929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.927929 (E_RNA) where: Base-Base interactions energy: -368.840 where: short stacking energy: -139.677 Base-Backbone interact. energy: -0.141 local terms energy: -128.882581 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -130.561080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.561080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.561080 (E_RNA) where: Base-Base interactions energy: -43.401 where: short stacking energy: -38.203 Base-Backbone interact. energy: 0.659 local terms energy: -87.818507 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: 5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -567.645302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.645302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.645302 (E_RNA) where: Base-Base interactions energy: -405.436 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.001 local terms energy: -162.208865 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -568.204231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.204231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.204231 (E_RNA) where: Base-Base interactions energy: -403.878 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.005 local terms energy: -164.321500 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -549.711478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.711478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.711478 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.345 local terms energy: -152.599355 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -546.618623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.618623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.618623 (E_RNA) where: Base-Base interactions energy: -398.839 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.000 local terms energy: -147.779339 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -549.554575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.554575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.554575 (E_RNA) where: Base-Base interactions energy: -394.940 where: short stacking energy: -157.414 Base-Backbone interact. energy: -0.301 local terms energy: -155.201376 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -520.373003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.373003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.373003 (E_RNA) where: Base-Base interactions energy: -375.619 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.003 local terms energy: -144.750989 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -525.569665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.569665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.569665 (E_RNA) where: Base-Base interactions energy: -372.831 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.115 local terms energy: -152.624302 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -45.573 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: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -497.249922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.249922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.249922 (E_RNA) where: Base-Base interactions energy: -361.311 where: short stacking energy: -136.494 Base-Backbone interact. energy: -0.499 local terms energy: -136.348788 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -502.390015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.390015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.390015 (E_RNA) where: Base-Base interactions energy: -367.377 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.002 local terms energy: -135.011023 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -45.697 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -131.370084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.370084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.370084 (E_RNA) where: Base-Base interactions energy: -60.811 where: short stacking energy: -37.825 Base-Backbone interact. energy: 0.767 local terms energy: -71.325575 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: 3.998 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: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -569.668424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.668424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.668424 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.002 local terms energy: -165.762867 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -50.006 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: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -559.160663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.160663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.160663 (E_RNA) where: Base-Base interactions energy: -394.827 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.007 local terms energy: -164.326694 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -46.657 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: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -553.297145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.297145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.297145 (E_RNA) where: Base-Base interactions energy: -397.381 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.005 local terms energy: -155.911948 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -543.372078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.372078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.372078 (E_RNA) where: Base-Base interactions energy: -394.467 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.292 local terms energy: -148.613414 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -46.262 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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -519.608887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.608887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.608887 (E_RNA) where: Base-Base interactions energy: -373.399 where: short stacking energy: -142.742 Base-Backbone interact. energy: -0.002 local terms energy: -146.207278 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -42.202 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: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -528.175694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.175694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.175694 (E_RNA) where: Base-Base interactions energy: -390.207 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.024 local terms energy: -137.945105 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -44.838 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: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -505.394161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.394161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.394161 (E_RNA) where: Base-Base interactions energy: -372.131 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.340 local terms energy: -137.311788 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.388 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -524.928540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.928540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.928540 (E_RNA) where: Base-Base interactions energy: -377.479 where: short stacking energy: -147.020 Base-Backbone interact. energy: -0.003 local terms energy: -150.212407 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.766 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -481.186110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.186110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.186110 (E_RNA) where: Base-Base interactions energy: -342.468 where: short stacking energy: -130.318 Base-Backbone interact. energy: -0.959 local terms energy: -137.758475 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -43.255 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: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -126.276644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.276644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.276644 (E_RNA) where: Base-Base interactions energy: -55.062 where: short stacking energy: -37.586 Base-Backbone interact. energy: 0.675 local terms energy: -75.277398 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -570.869223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.869223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.869223 (E_RNA) where: Base-Base interactions energy: -399.379 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.074 local terms energy: -171.416012 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -51.087 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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -562.482798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.482798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.482798 (E_RNA) where: Base-Base interactions energy: -395.463 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.001 local terms energy: -167.019216 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -49.528 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: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -539.811313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.811313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.811313 (E_RNA) where: Base-Base interactions energy: -385.197 where: short stacking energy: -144.755 Base-Backbone interact. energy: -0.074 local terms energy: -154.540175 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -44.658 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -552.058771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.058771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.058771 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.001 local terms energy: -156.336595 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -530.246874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.246874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.246874 (E_RNA) where: Base-Base interactions energy: -377.493 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.002 local terms energy: -152.751535 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -537.556523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.556523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.556523 (E_RNA) where: Base-Base interactions energy: -390.452 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.157 local terms energy: -147.384482 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -521.108205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.108205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.108205 (E_RNA) where: Base-Base interactions energy: -376.461 where: short stacking energy: -148.232 Base-Backbone interact. energy: -0.014 local terms energy: -145.217419 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -512.210730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.210730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.210730 (E_RNA) where: Base-Base interactions energy: -373.975 where: short stacking energy: -143.171 Base-Backbone interact. energy: -0.000 local terms energy: -138.351009 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -485.147007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.147007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.147007 (E_RNA) where: Base-Base interactions energy: -341.858 where: short stacking energy: -130.419 Base-Backbone interact. energy: -0.213 local terms energy: -143.075821 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -42.000 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -123.875423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.875423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.875423 (E_RNA) where: Base-Base interactions energy: -50.766 where: short stacking energy: -43.011 Base-Backbone interact. energy: -0.846 local terms energy: -72.263403 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -0.012 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: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -568.483754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.483754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.483754 (E_RNA) where: Base-Base interactions energy: -402.275 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.002 local terms energy: -166.206811 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -559.488702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.488702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.488702 (E_RNA) where: Base-Base interactions energy: -400.447 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.135 local terms energy: -159.270856 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -548.699382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.699382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.699382 (E_RNA) where: Base-Base interactions energy: -400.114 where: short stacking energy: -151.669 Base-Backbone interact. energy: -0.987 local terms energy: -147.598631 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -46.795 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: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -549.144242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.144242 (E_RNA) where: Base-Base interactions energy: -391.499 where: short stacking energy: -141.411 Base-Backbone interact. energy: -0.048 local terms energy: -157.596489 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -528.175396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.175396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.175396 (E_RNA) where: Base-Base interactions energy: -388.427 where: short stacking energy: -147.104 Base-Backbone interact. energy: -0.009 local terms energy: -140.757764 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -41.206 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: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -525.980266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.980266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.980266 (E_RNA) where: Base-Base interactions energy: -384.497 where: short stacking energy: -147.912 Base-Backbone interact. energy: -0.203 local terms energy: -141.280693 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -517.859768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.859768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.859768 (E_RNA) where: Base-Base interactions energy: -374.281 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.345 local terms energy: -143.233619 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -516.920724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.920724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.920724 (E_RNA) where: Base-Base interactions energy: -376.143 where: short stacking energy: -139.726 Base-Backbone interact. energy: -0.056 local terms energy: -140.721847 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -43.672 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: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -478.872000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.872000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.872000 (E_RNA) where: Base-Base interactions energy: -343.271 where: short stacking energy: -133.369 Base-Backbone interact. energy: -0.098 local terms energy: -135.503250 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -37.575 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: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -125.191958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.191958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.191958 (E_RNA) where: Base-Base interactions energy: -49.770 where: short stacking energy: -36.349 Base-Backbone interact. energy: -0.452 local terms energy: -75.351028 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: 2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -574.745899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.745899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.745899 (E_RNA) where: Base-Base interactions energy: -408.452 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.632 local terms energy: -166.529069 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -557.818319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.818319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.818319 (E_RNA) where: Base-Base interactions energy: -402.729 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.588 local terms energy: -154.501449 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -532.848426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.848426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.848426 (E_RNA) where: Base-Base interactions energy: -382.299 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.103 local terms energy: -151.199498 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -533.409329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.409329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.409329 (E_RNA) where: Base-Base interactions energy: -386.216 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.001 local terms energy: -147.191598 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -45.152 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: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -547.205363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.205363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.205363 (E_RNA) where: Base-Base interactions energy: -387.191 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.000 local terms energy: -160.013658 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -521.543492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.543492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.543492 (E_RNA) where: Base-Base interactions energy: -378.016 where: short stacking energy: -143.690 Base-Backbone interact. energy: -0.002 local terms energy: -143.526256 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -45.627 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: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -488.560971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.560971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.560971 (E_RNA) where: Base-Base interactions energy: -344.797 where: short stacking energy: -133.080 Base-Backbone interact. energy: -0.476 local terms energy: -143.287651 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -44.576 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: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -528.572799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.572799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.572799 (E_RNA) where: Base-Base interactions energy: -376.353 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.002 local terms energy: -154.122164 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -455.002979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.002979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.002979 (E_RNA) where: Base-Base interactions energy: -330.967 where: short stacking energy: -122.947 Base-Backbone interact. energy: -0.006 local terms energy: -124.029844 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -36.732 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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -121.758916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.758916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.758916 (E_RNA) where: Base-Base interactions energy: -50.275 where: short stacking energy: -37.502 Base-Backbone interact. energy: -1.100 local terms energy: -70.383705 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: 5.009 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: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -575.995712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.995712 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.576 local terms energy: -170.652426 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -568.709807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.709807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.709807 (E_RNA) where: Base-Base interactions energy: -399.363 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.123 local terms energy: -169.223562 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.389 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: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -542.384215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.384215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.384215 (E_RNA) where: Base-Base interactions energy: -384.973 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.003 local terms energy: -157.407723 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -46.271 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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -543.305952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.305952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.305952 (E_RNA) where: Base-Base interactions energy: -394.536 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.008 local terms energy: -148.762122 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -537.538149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.538149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.538149 (E_RNA) where: Base-Base interactions energy: -388.596 where: short stacking energy: -152.466 Base-Backbone interact. energy: -0.011 local terms energy: -148.931190 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -523.509405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.509405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.509405 (E_RNA) where: Base-Base interactions energy: -376.240 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.592 local terms energy: -146.676948 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -46.551 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: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -508.849386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.849386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.849386 (E_RNA) where: Base-Base interactions energy: -368.080 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.251 local terms energy: -140.518485 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -497.272634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.272634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.272634 (E_RNA) where: Base-Base interactions energy: -355.883 where: short stacking energy: -140.936 Base-Backbone interact. energy: -0.050 local terms energy: -141.466897 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -486.777545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.777545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.777545 (E_RNA) where: Base-Base interactions energy: -357.747 where: short stacking energy: -146.341 Base-Backbone interact. energy: -0.005 local terms energy: -129.025902 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -135.902309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.902309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.902309 (E_RNA) where: Base-Base interactions energy: -57.066 where: short stacking energy: -39.301 Base-Backbone interact. energy: -0.895 local terms energy: -77.940883 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: 2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -562.856117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.856117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.856117 (E_RNA) where: Base-Base interactions energy: -405.073 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.286 local terms energy: -157.497113 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -568.246500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.246500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.246500 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.075 local terms energy: -164.634962 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -49.022 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: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -562.828407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.828407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.828407 (E_RNA) where: Base-Base interactions energy: -397.515 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.001 local terms energy: -167.555477 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -530.336039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.336039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.336039 (E_RNA) where: Base-Base interactions energy: -377.842 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.036 local terms energy: -152.457866 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -529.277866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.277866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.277866 (E_RNA) where: Base-Base interactions energy: -382.136 where: short stacking energy: -143.393 Base-Backbone interact. energy: -0.003 local terms energy: -147.505863 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -520.062099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.062099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.062099 (E_RNA) where: Base-Base interactions energy: -384.628 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.033 local terms energy: -135.401514 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -511.396133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.396133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.396133 (E_RNA) where: Base-Base interactions energy: -380.730 where: short stacking energy: -149.747 Base-Backbone interact. energy: -0.006 local terms energy: -130.926058 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -506.126205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.126205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.126205 (E_RNA) where: Base-Base interactions energy: -361.677 where: short stacking energy: -138.313 Base-Backbone interact. energy: -0.378 local terms energy: -144.197153 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -486.827519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.827519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.827519 (E_RNA) where: Base-Base interactions energy: -350.789 where: short stacking energy: -136.990 Base-Backbone interact. energy: -1.031 local terms energy: -135.007560 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -44.192 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: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -158.495926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.495926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.495926 (E_RNA) where: Base-Base interactions energy: -71.830 where: short stacking energy: -37.742 Base-Backbone interact. energy: -0.945 local terms energy: -85.720911 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -4.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -572.420065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.420065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420065 (E_RNA) where: Base-Base interactions energy: -400.788 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.007 local terms energy: -171.625235 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -568.415201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.415201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415201 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.338 local terms energy: -159.778012 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.137 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: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -547.427349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.427349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.427349 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.000 local terms energy: -152.051105 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -45.021 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: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -543.311602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.311602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.311602 (E_RNA) where: Base-Base interactions energy: -395.169 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.723 local terms energy: -147.419862 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -533.273887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.273887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.273887 (E_RNA) where: Base-Base interactions energy: -380.941 where: short stacking energy: -145.800 Base-Backbone interact. energy: -0.125 local terms energy: -152.207948 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -45.990 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: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -512.195540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.195540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.195540 (E_RNA) where: Base-Base interactions energy: -367.294 where: short stacking energy: -139.479 Base-Backbone interact. energy: -0.001 local terms energy: -144.900577 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -40.630 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: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -505.312548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.312548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.312548 (E_RNA) where: Base-Base interactions energy: -371.547 where: short stacking energy: -145.616 Base-Backbone interact. energy: -0.007 local terms energy: -133.758495 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -45.410 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: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -505.692057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.692057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.692057 (E_RNA) where: Base-Base interactions energy: -355.113 where: short stacking energy: -126.303 Base-Backbone interact. energy: -0.010 local terms energy: -150.659385 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -480.452637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.452637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.452637 (E_RNA) where: Base-Base interactions energy: -356.419 where: short stacking energy: -131.733 Base-Backbone interact. energy: -0.175 local terms energy: -123.935786 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -128.550478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.550478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.550478 (E_RNA) where: Base-Base interactions energy: -40.292 where: short stacking energy: -26.225 Base-Backbone interact. energy: -1.991 local terms energy: -86.268015 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: 1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -555.106049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.106049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.106049 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.487 local terms energy: -157.234179 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -47.615 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: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -553.746115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.746115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.746115 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.361 local terms energy: -150.412272 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -550.427320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.427320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.427320 (E_RNA) where: Base-Base interactions energy: -389.850 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.079 local terms energy: -160.497808 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -47.102 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: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -540.490358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.490358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.490358 (E_RNA) where: Base-Base interactions energy: -385.599 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.126 local terms energy: -154.766146 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -48.841 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: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -532.331109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.331109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.331109 (E_RNA) where: Base-Base interactions energy: -379.017 where: short stacking energy: -143.728 Base-Backbone interact. energy: -0.000 local terms energy: -153.314026 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -47.446 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: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -504.462176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.462176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.462176 (E_RNA) where: Base-Base interactions energy: -368.466 where: short stacking energy: -139.519 Base-Backbone interact. energy: -1.265 local terms energy: -134.731498 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -41.183 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: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -502.326711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.326711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.326711 (E_RNA) where: Base-Base interactions energy: -361.516 where: short stacking energy: -135.613 Base-Backbone interact. energy: 0.792 local terms energy: -141.602807 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -40.534 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: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -493.820791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.820791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.820791 (E_RNA) where: Base-Base interactions energy: -364.337 where: short stacking energy: -134.649 Base-Backbone interact. energy: -0.103 local terms energy: -129.493880 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -480.578091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.578091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.578091 (E_RNA) where: Base-Base interactions energy: -346.306 where: short stacking energy: -137.014 Base-Backbone interact. energy: -0.075 local terms energy: -136.145939 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -135.266108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.266108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.266108 (E_RNA) where: Base-Base interactions energy: -46.838 where: short stacking energy: -38.601 Base-Backbone interact. energy: -0.334 local terms energy: -89.341530 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: 1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -558.917133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.917133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.917133 (E_RNA) where: Base-Base interactions energy: -403.252 where: short stacking energy: -149.973 Base-Backbone interact. energy: -0.518 local terms energy: -159.577267 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -561.331027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.331027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.331027 (E_RNA) where: Base-Base interactions energy: -398.445 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.279 local terms energy: -162.606291 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -535.988886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.988886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.988886 (E_RNA) where: Base-Base interactions energy: -384.941 where: short stacking energy: -145.230 Base-Backbone interact. energy: 0.159 local terms energy: -151.206738 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -47.784 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -526.567686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.567686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.567686 (E_RNA) where: Base-Base interactions energy: -379.359 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.035 local terms energy: -147.173417 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -43.897 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: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -534.859505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.859505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.859505 (E_RNA) where: Base-Base interactions energy: -391.313 where: short stacking energy: -153.917 Base-Backbone interact. energy: -0.001 local terms energy: -143.545400 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -528.569329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.569329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.569329 (E_RNA) where: Base-Base interactions energy: -375.355 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.496 local terms energy: -153.204645 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -504.826065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.826065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.826065 (E_RNA) where: Base-Base interactions energy: -365.055 where: short stacking energy: -142.625 Base-Backbone interact. energy: -0.356 local terms energy: -139.502407 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -513.308953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.308953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.308953 (E_RNA) where: Base-Base interactions energy: -372.862 where: short stacking energy: -143.657 Base-Backbone interact. energy: -0.098 local terms energy: -140.348652 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -45.862 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: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -484.647998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.647998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.647998 (E_RNA) where: Base-Base interactions energy: -346.566 where: short stacking energy: -135.144 Base-Backbone interact. energy: -0.199 local terms energy: -137.883579 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -44.488 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: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -140.780783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.780783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.780783 (E_RNA) where: Base-Base interactions energy: -52.602 where: short stacking energy: -47.818 Base-Backbone interact. energy: 0.571 local terms energy: -88.981282 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -569.060788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.060788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.060788 (E_RNA) where: Base-Base interactions energy: -407.457 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.465 local terms energy: -161.233229 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -543.180901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.180901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.180901 (E_RNA) where: Base-Base interactions energy: -390.061 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.148 local terms energy: -152.971717 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -44.961 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: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -546.747191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.747191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.747191 (E_RNA) where: Base-Base interactions energy: -391.572 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.239 local terms energy: -154.936272 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -46.667 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: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -537.777936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.777936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.777936 (E_RNA) where: Base-Base interactions energy: -388.792 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.116 local terms energy: -148.869606 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -44.197 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: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -541.067729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.067729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.067729 (E_RNA) where: Base-Base interactions energy: -392.678 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.044 local terms energy: -148.345357 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -47.915 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: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -505.374481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.374481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.374481 (E_RNA) where: Base-Base interactions energy: -366.681 where: short stacking energy: -139.610 Base-Backbone interact. energy: -0.659 local terms energy: -138.713095 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -523.356698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.356698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.356698 (E_RNA) where: Base-Base interactions energy: -371.545 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.003 local terms energy: -151.808233 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -475.098697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.098697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.098697 (E_RNA) where: Base-Base interactions energy: -351.019 where: short stacking energy: -133.186 Base-Backbone interact. energy: 1.379 local terms energy: -125.459347 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -41.477 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: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -504.051744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.051744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.051744 (E_RNA) where: Base-Base interactions energy: -367.672 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.698 local terms energy: -135.681340 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -42.073 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: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -128.666450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.666450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.666450 (E_RNA) where: Base-Base interactions energy: -52.686 where: short stacking energy: -50.057 Base-Backbone interact. energy: 3.438 local terms energy: -79.418460 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -2.845 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: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -559.966750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.966750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.966750 (E_RNA) where: Base-Base interactions energy: -393.752 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.176 local terms energy: -166.038727 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -51.569 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: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -562.846866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.846866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.846866 (E_RNA) where: Base-Base interactions energy: -398.455 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.004 local terms energy: -164.388144 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -551.913211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.913211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.913211 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.020 local terms energy: -146.532281 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -544.477999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.477999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.477999 (E_RNA) where: Base-Base interactions energy: -388.177 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.010 local terms energy: -157.820339 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -48.577 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -535.395213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.395213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.395213 (E_RNA) where: Base-Base interactions energy: -376.240 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.034 local terms energy: -159.121447 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -520.987336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.987336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.987336 (E_RNA) where: Base-Base interactions energy: -370.635 where: short stacking energy: -138.403 Base-Backbone interact. energy: -0.008 local terms energy: -151.426188 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -439.779766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.779766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.779766 (E_RNA) where: Base-Base interactions energy: -308.421 where: short stacking energy: -118.733 Base-Backbone interact. energy: -0.985 local terms energy: -130.374469 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -515.010698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.010698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.010698 (E_RNA) where: Base-Base interactions energy: -366.326 where: short stacking energy: -146.144 Base-Backbone interact. energy: -0.043 local terms energy: -149.216008 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -491.684582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.684582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.684582 (E_RNA) where: Base-Base interactions energy: -345.912 where: short stacking energy: -135.638 Base-Backbone interact. energy: -0.092 local terms energy: -145.680506 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -46.933 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: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -136.973686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.973686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.973686 (E_RNA) where: Base-Base interactions energy: -55.879 where: short stacking energy: -47.283 Base-Backbone interact. energy: 1.584 local terms energy: -82.679527 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -564.030544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.030544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.030544 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.004 local terms energy: -158.256639 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -48.560 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: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -552.271362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.271362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.271362 (E_RNA) where: Base-Base interactions energy: -393.114 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.001 local terms energy: -160.155514 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -552.546781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.546781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.546781 (E_RNA) where: Base-Base interactions energy: -384.850 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.001 local terms energy: -168.186038 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -535.653542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.653542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.653542 (E_RNA) where: Base-Base interactions energy: -391.310 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.160 local terms energy: -144.190990 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -535.402791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.402791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.402791 (E_RNA) where: Base-Base interactions energy: -382.339 where: short stacking energy: -147.940 Base-Backbone interact. energy: -0.229 local terms energy: -152.835471 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -45.424 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: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -539.615332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.615332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.615332 (E_RNA) where: Base-Base interactions energy: -390.468 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.316 local terms energy: -149.026060 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -461.104193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.104193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.104193 (E_RNA) where: Base-Base interactions energy: -337.556 where: short stacking energy: -127.274 Base-Backbone interact. energy: -0.068 local terms energy: -123.480164 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -34.761 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -507.322052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.322052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.322052 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.016 local terms energy: -127.506505 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -43.249 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: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -506.067864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.067864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.067864 (E_RNA) where: Base-Base interactions energy: -363.182 where: short stacking energy: -139.265 Base-Backbone interact. energy: -0.007 local terms energy: -142.879660 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -42.186 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: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -124.799727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.799727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.799727 (E_RNA) where: Base-Base interactions energy: -52.946 where: short stacking energy: -24.521 Base-Backbone interact. energy: 2.315 local terms energy: -74.816170 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -13.377 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: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -552.477227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.477227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.477227 (E_RNA) where: Base-Base interactions energy: -393.594 where: short stacking energy: -152.416 Base-Backbone interact. energy: -0.206 local terms energy: -159.470678 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -561.229619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.229619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.229619 (E_RNA) where: Base-Base interactions energy: -407.452 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.083 local terms energy: -153.923747 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -553.778299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.778299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.778299 (E_RNA) where: Base-Base interactions energy: -395.437 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.059 local terms energy: -158.281741 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -47.959 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: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -546.307105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.307105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.307105 (E_RNA) where: Base-Base interactions energy: -390.897 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.022 local terms energy: -156.034466 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -540.778082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.778082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.778082 (E_RNA) where: Base-Base interactions energy: -397.908 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.029 local terms energy: -144.350194 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -518.056870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.056870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.056870 (E_RNA) where: Base-Base interactions energy: -374.427 where: short stacking energy: -146.305 Base-Backbone interact. energy: -0.091 local terms energy: -143.867151 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -490.887157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.887157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.887157 (E_RNA) where: Base-Base interactions energy: -356.885 where: short stacking energy: -136.404 Base-Backbone interact. energy: -0.017 local terms energy: -133.985574 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -518.471562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.471562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.471562 (E_RNA) where: Base-Base interactions energy: -371.376 where: short stacking energy: -150.633 Base-Backbone interact. energy: -0.047 local terms energy: -147.048360 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -48.030 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: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -471.194175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.194175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.194175 (E_RNA) where: Base-Base interactions energy: -344.693 where: short stacking energy: -129.657 Base-Backbone interact. energy: -0.138 local terms energy: -126.363210 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -43.626 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: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -123.436666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.436666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.436666 (E_RNA) where: Base-Base interactions energy: -34.318 where: short stacking energy: -34.318 Base-Backbone interact. energy: -0.085 local terms energy: -89.822420 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -10.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -574.325565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.325565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.325565 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.010 local terms energy: -165.071918 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -51.123 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: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -567.336672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.336672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.336672 (E_RNA) where: Base-Base interactions energy: -402.721 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.001 local terms energy: -164.614607 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -545.886488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.886488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.886488 (E_RNA) where: Base-Base interactions energy: -391.722 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.001 local terms energy: -154.163993 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -44.937 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -532.571655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.571655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.571655 (E_RNA) where: Base-Base interactions energy: -381.137 where: short stacking energy: -148.518 Base-Backbone interact. energy: -0.260 local terms energy: -154.654886 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -536.731364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.731364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.731364 (E_RNA) where: Base-Base interactions energy: -395.496 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.015 local terms energy: -141.220668 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -505.015054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.015054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.015054 (E_RNA) where: Base-Base interactions energy: -370.393 where: short stacking energy: -136.622 Base-Backbone interact. energy: -0.285 local terms energy: -134.336765 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -42.233 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: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -517.899227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.899227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.899227 (E_RNA) where: Base-Base interactions energy: -382.735 where: short stacking energy: -141.116 Base-Backbone interact. energy: -0.044 local terms energy: -135.120087 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -45.619 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: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -491.300611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.300611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.300611 (E_RNA) where: Base-Base interactions energy: -353.393 where: short stacking energy: -134.092 Base-Backbone interact. energy: -0.037 local terms energy: -137.871387 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -45.786 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: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -515.344680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.344680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.344680 (E_RNA) where: Base-Base interactions energy: -368.480 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.001 local terms energy: -147.226702 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -127.268650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.268650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.268650 (E_RNA) where: Base-Base interactions energy: -47.278 where: short stacking energy: -32.392 Base-Backbone interact. energy: -0.410 local terms energy: -79.580298 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -11.288 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: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -567.403458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.403458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.403458 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.000 local terms energy: -163.768921 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.474 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: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -555.182324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.182324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.182324 (E_RNA) where: Base-Base interactions energy: -393.416 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.005 local terms energy: -161.761124 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -544.321191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.321191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.321191 (E_RNA) where: Base-Base interactions energy: -386.893 where: short stacking energy: -150.771 Base-Backbone interact. energy: -0.239 local terms energy: -157.189153 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -47.903 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: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -548.863556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.863556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.863556 (E_RNA) where: Base-Base interactions energy: -398.377 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.010 local terms energy: -150.476766 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -546.981201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.981201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.981201 (E_RNA) where: Base-Base interactions energy: -396.264 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.057 local terms energy: -150.660953 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.736 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: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -522.798655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.798655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.798655 (E_RNA) where: Base-Base interactions energy: -374.370 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.001 local terms energy: -148.427621 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -521.421907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.421907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.421907 (E_RNA) where: Base-Base interactions energy: -372.324 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.702 local terms energy: -148.396328 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -45.007 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: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -507.866282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.866282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.866282 (E_RNA) where: Base-Base interactions energy: -369.651 where: short stacking energy: -143.165 Base-Backbone interact. energy: -0.290 local terms energy: -138.332886 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -487.834041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.834041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.834041 (E_RNA) where: Base-Base interactions energy: -363.360 where: short stacking energy: -139.531 Base-Backbone interact. energy: -0.007 local terms energy: -124.466620 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -39.305 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -124.291322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.291322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.291322 (E_RNA) where: Base-Base interactions energy: -59.715 where: short stacking energy: -33.154 Base-Backbone interact. energy: 0.939 local terms energy: -65.515060 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: 3.170 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: 397 Temperature: 0.900000 Total energy: -575.214118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.214118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.214118 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -155.571 Base-Backbone interact. energy: -0.156 local terms energy: -172.053406 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -557.420414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.420414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.420414 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.002 local terms energy: -162.415824 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -551.115773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.115773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.115773 (E_RNA) where: Base-Base interactions energy: -396.382 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.516 local terms energy: -154.217039 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -48.450 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: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -542.752398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.752398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.752398 (E_RNA) where: Base-Base interactions energy: -389.654 where: short stacking energy: -147.679 Base-Backbone interact. energy: 0.338 local terms energy: -153.437068 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -46.553 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: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -530.208735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.208735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.208735 (E_RNA) where: Base-Base interactions energy: -380.688 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.005 local terms energy: -152.100338 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -529.069272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.069272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.069272 (E_RNA) where: Base-Base interactions energy: -375.570 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.045 local terms energy: -153.454280 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -520.341201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.341201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.341201 (E_RNA) where: Base-Base interactions energy: -375.687 where: short stacking energy: -146.105 Base-Backbone interact. energy: -0.002 local terms energy: -144.707709 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -489.660889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.660889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.660889 (E_RNA) where: Base-Base interactions energy: -354.835 where: short stacking energy: -131.540 Base-Backbone interact. energy: -0.078 local terms energy: -134.748643 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -483.326873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.326873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.326873 (E_RNA) where: Base-Base interactions energy: -347.726 where: short stacking energy: -136.537 Base-Backbone interact. energy: -0.010 local terms energy: -135.590835 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -42.838 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: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -131.749558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.749558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.749558 (E_RNA) where: Base-Base interactions energy: -56.444 where: short stacking energy: -36.096 Base-Backbone interact. energy: -0.603 local terms energy: -74.702373 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: 7.351 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: 398 Temperature: 0.900000 Total energy: -573.583323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.583323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.583323 (E_RNA) where: Base-Base interactions energy: -406.793 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.493 local terms energy: -166.697935 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -550.244901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.244901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.244901 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.002 local terms energy: -149.520238 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -546.875560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.875560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.875560 (E_RNA) where: Base-Base interactions energy: -393.419 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.018 local terms energy: -153.983949 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -539.643239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.643239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.643239 (E_RNA) where: Base-Base interactions energy: -385.523 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.002 local terms energy: -154.117435 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.917 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: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -540.336933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.336933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.336933 (E_RNA) where: Base-Base interactions energy: -387.672 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.001 local terms energy: -153.609800 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -528.156549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.156549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.156549 (E_RNA) where: Base-Base interactions energy: -383.255 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.015 local terms energy: -145.611401 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -519.821519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.821519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.821519 (E_RNA) where: Base-Base interactions energy: -380.748 where: short stacking energy: -141.472 Base-Backbone interact. energy: -0.004 local terms energy: -139.569479 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -487.664261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.664261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.664261 (E_RNA) where: Base-Base interactions energy: -360.255 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.176 local terms energy: -130.858701 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -475.757720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.757720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.757720 (E_RNA) where: Base-Base interactions energy: -346.602 where: short stacking energy: -131.321 Base-Backbone interact. energy: -0.238 local terms energy: -131.165165 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -157.819268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.819268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.819268 (E_RNA) where: Base-Base interactions energy: -78.700 where: short stacking energy: -36.848 Base-Backbone interact. energy: -0.202 local terms energy: -78.917242 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: 6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -574.862529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.862529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.862529 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.003 local terms energy: -173.864361 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -559.249150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.249150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.249150 (E_RNA) where: Base-Base interactions energy: -392.778 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.589 local terms energy: -165.882152 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -554.241635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.241635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.241635 (E_RNA) where: Base-Base interactions energy: -396.948 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.200 local terms energy: -157.608636 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -539.615450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.615450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.615450 (E_RNA) where: Base-Base interactions energy: -386.171 where: short stacking energy: -155.218 Base-Backbone interact. energy: -0.044 local terms energy: -153.400555 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -534.925482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.925482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.925482 (E_RNA) where: Base-Base interactions energy: -387.789 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.024 local terms energy: -148.300426 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -47.898 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: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -520.787038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.787038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.787038 (E_RNA) where: Base-Base interactions energy: -377.086 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.104 local terms energy: -145.360509 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -519.267881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.267881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.267881 (E_RNA) where: Base-Base interactions energy: -374.856 where: short stacking energy: -142.268 Base-Backbone interact. energy: -0.056 local terms energy: -144.355360 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -47.228 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: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -496.313858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.313858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.313858 (E_RNA) where: Base-Base interactions energy: -363.875 where: short stacking energy: -145.481 Base-Backbone interact. energy: -0.307 local terms energy: -135.439191 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -486.212146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.212146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.212146 (E_RNA) where: Base-Base interactions energy: -356.844 where: short stacking energy: -135.743 Base-Backbone interact. energy: -0.001 local terms energy: -130.053460 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -209.366102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.366102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.366102 (E_RNA) where: Base-Base interactions energy: -117.262 where: short stacking energy: -37.781 Base-Backbone interact. energy: -0.291 local terms energy: -91.813376 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: 3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -565.517151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.517151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.517151 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.400 local terms energy: -166.970133 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -559.585281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.585281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.585281 (E_RNA) where: Base-Base interactions energy: -396.244 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.000 local terms energy: -163.341040 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.467 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: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -551.267408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.267408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.267408 (E_RNA) where: Base-Base interactions energy: -395.005 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.880 local terms energy: -155.381530 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -46.286 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: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -540.710354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.710354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.710354 (E_RNA) where: Base-Base interactions energy: -379.496 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.004 local terms energy: -161.211140 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -48.971 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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -528.588160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.588160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.588160 (E_RNA) where: Base-Base interactions energy: -379.701 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.007 local terms energy: -148.880270 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -518.003766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.003766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.003766 (E_RNA) where: Base-Base interactions energy: -370.295 where: short stacking energy: -145.005 Base-Backbone interact. energy: -0.004 local terms energy: -147.848987 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -522.544740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.544740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.544740 (E_RNA) where: Base-Base interactions energy: -383.171 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.023 local terms energy: -139.499205 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -517.252395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.252395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.252395 (E_RNA) where: Base-Base interactions energy: -375.523 where: short stacking energy: -133.564 Base-Backbone interact. energy: -0.016 local terms energy: -141.713507 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -44.307 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: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -459.116147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.116147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.116147 (E_RNA) where: Base-Base interactions energy: -334.699 where: short stacking energy: -118.839 Base-Backbone interact. energy: 0.323 local terms energy: -127.230697 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -265.041248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.041248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.041248 (E_RNA) where: Base-Base interactions energy: -176.418 where: short stacking energy: -73.376 Base-Backbone interact. energy: 1.172 local terms energy: -89.795307 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -567.468086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.468086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468086 (E_RNA) where: Base-Base interactions energy: -397.453 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.001 local terms energy: -170.013992 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.451 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: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -564.173940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.173940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.173940 (E_RNA) where: Base-Base interactions energy: -393.182 where: short stacking energy: -153.215 Base-Backbone interact. energy: -1.007 local terms energy: -169.984885 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -46.924 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -553.765749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.765749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.765749 (E_RNA) where: Base-Base interactions energy: -395.284 where: short stacking energy: -153.996 Base-Backbone interact. energy: 0.025 local terms energy: -158.506646 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -48.245 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: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -540.494909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.494909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.494909 (E_RNA) where: Base-Base interactions energy: -381.969 where: short stacking energy: -150.341 Base-Backbone interact. energy: -0.006 local terms energy: -158.519427 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -534.865052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.865052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.865052 (E_RNA) where: Base-Base interactions energy: -381.394 where: short stacking energy: -150.902 Base-Backbone interact. energy: -0.068 local terms energy: -156.252618 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.850 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -531.428111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.428111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.428111 (E_RNA) where: Base-Base interactions energy: -372.950 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.007 local terms energy: -158.471554 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -48.615 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: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -516.208630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.208630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.208630 (E_RNA) where: Base-Base interactions energy: -372.851 where: short stacking energy: -145.702 Base-Backbone interact. energy: -0.010 local terms energy: -145.481170 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -455.698610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.698610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.698610 (E_RNA) where: Base-Base interactions energy: -333.992 where: short stacking energy: -125.118 Base-Backbone interact. energy: -0.981 local terms energy: -120.726147 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -33.697 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: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -497.824983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.824983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.824983 (E_RNA) where: Base-Base interactions energy: -368.110 where: short stacking energy: -141.579 Base-Backbone interact. energy: -0.021 local terms energy: -129.694030 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -43.572 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: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -274.951865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.951865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.951865 (E_RNA) where: Base-Base interactions energy: -191.183 where: short stacking energy: -79.183 Base-Backbone interact. energy: -1.193 local terms energy: -82.576276 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -13.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -569.459296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.459296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.459296 (E_RNA) where: Base-Base interactions energy: -406.437 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.199 local terms energy: -162.823672 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -50.258 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -561.380431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.380431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.380431 (E_RNA) where: Base-Base interactions energy: -398.592 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.009 local terms energy: -162.779773 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -548.990256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.990256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.990256 (E_RNA) where: Base-Base interactions energy: -390.407 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.001 local terms energy: -158.582028 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -45.879 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: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -542.274522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.274522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.274522 (E_RNA) where: Base-Base interactions energy: -382.131 where: short stacking energy: -146.487 Base-Backbone interact. energy: 0.595 local terms energy: -161.039556 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -523.174436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.174436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.174436 (E_RNA) where: Base-Base interactions energy: -378.001 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.550 local terms energy: -144.623392 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -526.433271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.433271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.433271 (E_RNA) where: Base-Base interactions energy: -376.901 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.526 local terms energy: -149.006526 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -518.486278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.486278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.486278 (E_RNA) where: Base-Base interactions energy: -373.677 where: short stacking energy: -147.615 Base-Backbone interact. energy: -0.096 local terms energy: -144.713181 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -479.911145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.911145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.911145 (E_RNA) where: Base-Base interactions energy: -340.649 where: short stacking energy: -139.235 Base-Backbone interact. energy: 2.272 local terms energy: -141.792688 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -504.274641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.274641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.274641 (E_RNA) where: Base-Base interactions energy: -374.971 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.288 local terms energy: -129.016082 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -44.327 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: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -244.763340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.763340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.763340 (E_RNA) where: Base-Base interactions energy: -151.509 where: short stacking energy: -73.110 Base-Backbone interact. energy: -0.960 local terms energy: -92.294834 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -565.963173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.963173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.963173 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.005 local terms energy: -160.804407 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.000 (S_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: -556.870876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.870876 (E_RNA) where: Base-Base interactions energy: -400.556 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.002 local terms energy: -156.313196 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -49.060 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: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -538.219588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.219588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.219588 (E_RNA) where: Base-Base interactions energy: -387.305 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.296 local terms energy: -150.619190 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -49.897 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: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -544.408646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.408646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.408646 (E_RNA) where: Base-Base interactions energy: -389.204 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.003 local terms energy: -155.202325 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -49.714 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: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -531.310481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.310481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.310481 (E_RNA) where: Base-Base interactions energy: -380.134 where: short stacking energy: -145.658 Base-Backbone interact. energy: -0.143 local terms energy: -152.374207 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -534.134283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.134283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.134283 (E_RNA) where: Base-Base interactions energy: -385.939 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.020 local terms energy: -148.176181 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -503.758764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.758764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.758764 (E_RNA) where: Base-Base interactions energy: -364.758 where: short stacking energy: -137.041 Base-Backbone interact. energy: -0.009 local terms energy: -141.006966 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -504.549275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.549275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.549275 (E_RNA) where: Base-Base interactions energy: -367.232 where: short stacking energy: -141.294 Base-Backbone interact. energy: -0.019 local terms energy: -137.298302 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -45.102 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: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -457.992694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.992694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.992694 (E_RNA) where: Base-Base interactions energy: -325.606 where: short stacking energy: -122.309 Base-Backbone interact. energy: 0.031 local terms energy: -132.679891 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -276.732345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.732345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.732345 (E_RNA) where: Base-Base interactions energy: -167.323 where: short stacking energy: -78.176 Base-Backbone interact. energy: -0.294 local terms energy: -109.115360 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -12.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -562.837205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.837205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.837205 (E_RNA) where: Base-Base interactions energy: -403.562 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.762 local terms energy: -158.513365 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -559.744521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.744521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.744521 (E_RNA) where: Base-Base interactions energy: -401.531 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.001 local terms energy: -158.212469 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.803 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: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -554.040748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.040748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.040748 (E_RNA) where: Base-Base interactions energy: -394.730 where: short stacking energy: -147.275 Base-Backbone interact. energy: -0.001 local terms energy: -159.309543 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -542.208386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.208386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.208386 (E_RNA) where: Base-Base interactions energy: -385.176 where: short stacking energy: -148.596 Base-Backbone interact. energy: -0.077 local terms energy: -156.956198 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -47.949 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: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -536.142120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.142120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.142120 (E_RNA) where: Base-Base interactions energy: -376.048 where: short stacking energy: -147.888 Base-Backbone interact. energy: -0.794 local terms energy: -159.299719 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.658 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: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -515.250504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.250504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.250504 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -139.235 Base-Backbone interact. energy: -1.324 local terms energy: -137.943892 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -512.316352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.316352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.316352 (E_RNA) where: Base-Base interactions energy: -367.455 where: short stacking energy: -141.245 Base-Backbone interact. energy: -0.299 local terms energy: -144.562087 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -44.214 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: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -476.355425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.355425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.355425 (E_RNA) where: Base-Base interactions energy: -343.267 where: short stacking energy: -127.440 Base-Backbone interact. energy: -0.084 local terms energy: -133.713209 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -484.827618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.827618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.827618 (E_RNA) where: Base-Base interactions energy: -354.476 where: short stacking energy: -132.305 Base-Backbone interact. energy: -0.079 local terms energy: -130.272326 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -41.078 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: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -350.583036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.583036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.583036 (E_RNA) where: Base-Base interactions energy: -238.724 where: short stacking energy: -101.569 Base-Backbone interact. energy: -0.311 local terms energy: -111.548879 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -564.388768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.388768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.388768 (E_RNA) where: Base-Base interactions energy: -407.118 where: short stacking energy: -156.296 Base-Backbone interact. energy: -0.161 local terms energy: -157.110154 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -48.897 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: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -559.630679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.630679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.630679 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.001 local terms energy: -161.163043 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -48.800 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: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -553.056479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.056479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.056479 (E_RNA) where: Base-Base interactions energy: -401.316 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.249 local terms energy: -151.491566 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -47.891 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -549.486668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.486668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.486668 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.003 local terms energy: -159.318099 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -45.024 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -521.824494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.824494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.824494 (E_RNA) where: Base-Base interactions energy: -368.266 where: short stacking energy: -136.605 Base-Backbone interact. energy: -0.012 local terms energy: -153.546857 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -523.725534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.725534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.725534 (E_RNA) where: Base-Base interactions energy: -372.598 where: short stacking energy: -141.054 Base-Backbone interact. energy: -0.003 local terms energy: -151.124132 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -510.548599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.548599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.548599 (E_RNA) where: Base-Base interactions energy: -370.651 where: short stacking energy: -144.265 Base-Backbone interact. energy: -0.092 local terms energy: -140.460345 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -506.010078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.010078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.010078 (E_RNA) where: Base-Base interactions energy: -363.115 where: short stacking energy: -139.264 Base-Backbone interact. energy: -0.240 local terms energy: -142.654894 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -41.714 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: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -485.004803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.004803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.004803 (E_RNA) where: Base-Base interactions energy: -349.084 where: short stacking energy: -134.773 Base-Backbone interact. energy: -0.398 local terms energy: -135.522286 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -40.040 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: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -343.148588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.148588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.148588 (E_RNA) where: Base-Base interactions energy: -232.937 where: short stacking energy: -87.750 Base-Backbone interact. energy: -1.021 local terms energy: -109.190574 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -557.074901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.074901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.074901 (E_RNA) where: Base-Base interactions energy: -396.254 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.290 local terms energy: -160.531168 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -48.677 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: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -560.594470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.594470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.594470 (E_RNA) where: Base-Base interactions energy: -394.105 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.054 local terms energy: -166.434865 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -550.083713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.083713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.083713 (E_RNA) where: Base-Base interactions energy: -396.261 where: short stacking energy: -151.497 Base-Backbone interact. energy: -0.211 local terms energy: -153.612417 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -46.712 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: 406 Temperature: 1.050000 Total energy: -536.776463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.776463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.776463 (E_RNA) where: Base-Base interactions energy: -379.018 where: short stacking energy: -142.877 Base-Backbone interact. energy: -0.000 local terms energy: -157.757632 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -45.722 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: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -530.881961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.881961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.881961 (E_RNA) where: Base-Base interactions energy: -370.812 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.158 local terms energy: -159.911394 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -522.698904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.698904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.698904 (E_RNA) where: Base-Base interactions energy: -375.078 where: short stacking energy: -137.889 Base-Backbone interact. energy: -0.050 local terms energy: -147.571084 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -43.481 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: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -520.045643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.045643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.045643 (E_RNA) where: Base-Base interactions energy: -376.705 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.043 local terms energy: -143.489494 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -495.284599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.284599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.284599 (E_RNA) where: Base-Base interactions energy: -359.882 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.053 local terms energy: -135.349148 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -41.761 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: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -354.510363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.510363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.510363 (E_RNA) where: Base-Base interactions energy: -245.849 where: short stacking energy: -95.789 Base-Backbone interact. energy: -0.276 local terms energy: -108.385713 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -26.351 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: 406 Temperature: 1.350000 Total energy: -445.173171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.173171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.173171 (E_RNA) where: Base-Base interactions energy: -327.391 where: short stacking energy: -130.688 Base-Backbone interact. energy: -0.079 local terms energy: -117.702847 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -559.401751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.401751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.401751 (E_RNA) where: Base-Base interactions energy: -412.783 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.003 local terms energy: -146.616398 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -46.490 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: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -562.474296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.474296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.474296 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -154.149 Base-Backbone interact. energy: -0.003 local terms energy: -164.649875 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -559.021667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.021667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.021667 (E_RNA) where: Base-Base interactions energy: -400.334 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.002 local terms energy: -159.006380 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -547.776013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.776013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.776013 (E_RNA) where: Base-Base interactions energy: -390.586 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.205 local terms energy: -156.985176 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.478 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: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -540.383273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.383273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.383273 (E_RNA) where: Base-Base interactions energy: -380.333 where: short stacking energy: -143.413 Base-Backbone interact. energy: -0.498 local terms energy: -160.100654 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -514.440738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.440738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.440738 (E_RNA) where: Base-Base interactions energy: -371.235 where: short stacking energy: -143.245 Base-Backbone interact. energy: -0.098 local terms energy: -143.107381 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -41.978 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: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -488.223310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.223310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.223310 (E_RNA) where: Base-Base interactions energy: -348.602 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.168 local terms energy: -140.076994 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -495.820873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.820873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.820873 (E_RNA) where: Base-Base interactions energy: -349.622 where: short stacking energy: -135.608 Base-Backbone interact. energy: -0.001 local terms energy: -146.673469 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -356.727718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.727718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.727718 (E_RNA) where: Base-Base interactions energy: -251.008 where: short stacking energy: -97.644 Base-Backbone interact. energy: 2.654 local terms energy: -108.373879 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -22.442 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: 407 Temperature: 1.350000 Total energy: -439.836073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.836073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.836073 (E_RNA) where: Base-Base interactions energy: -319.493 where: short stacking energy: -110.206 Base-Backbone interact. energy: -0.115 local terms energy: -121.549975 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -562.545196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.545196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.545196 (E_RNA) where: Base-Base interactions energy: -394.730 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.021 local terms energy: -167.794261 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -47.316 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: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -559.264043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.264043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.264043 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.598 local terms energy: -149.341262 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -545.840949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.840949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.840949 (E_RNA) where: Base-Base interactions energy: -388.762 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.000 local terms energy: -157.078982 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -537.275123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.275123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.275123 (E_RNA) where: Base-Base interactions energy: -378.815 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.144 local terms energy: -158.315982 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -528.625435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.625435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.625435 (E_RNA) where: Base-Base interactions energy: -376.904 where: short stacking energy: -144.571 Base-Backbone interact. energy: -0.005 local terms energy: -152.846166 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -524.613864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.613864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.613864 (E_RNA) where: Base-Base interactions energy: -396.629 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.013 local terms energy: -127.971324 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -45.850 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: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -500.344486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.344486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.344486 (E_RNA) where: Base-Base interactions energy: -354.936 where: short stacking energy: -132.843 Base-Backbone interact. energy: -0.000 local terms energy: -145.407932 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -498.892077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.892077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.892077 (E_RNA) where: Base-Base interactions energy: -363.192 where: short stacking energy: -140.221 Base-Backbone interact. energy: -0.003 local terms energy: -135.697026 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -45.443 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: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -500.442998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.442998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.442998 (E_RNA) where: Base-Base interactions energy: -362.092 where: short stacking energy: -135.955 Base-Backbone interact. energy: -0.020 local terms energy: -138.792768 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -304.406379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.406379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.406379 (E_RNA) where: Base-Base interactions energy: -211.250 where: short stacking energy: -87.051 Base-Backbone interact. energy: -0.181 local terms energy: -93.146878 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -563.493162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.493162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.493162 (E_RNA) where: Base-Base interactions energy: -402.955 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.009 local terms energy: -160.529012 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -565.126099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.126099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.126099 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.001 local terms energy: -162.008568 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.606 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: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -559.481166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.481166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.481166 (E_RNA) where: Base-Base interactions energy: -395.615 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.122 local terms energy: -163.744214 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -545.392783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.392783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.392783 (E_RNA) where: Base-Base interactions energy: -391.983 where: short stacking energy: -152.764 Base-Backbone interact. energy: -0.158 local terms energy: -153.252347 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -546.025978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.025978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.025978 (E_RNA) where: Base-Base interactions energy: -390.460 where: short stacking energy: -152.413 Base-Backbone interact. energy: -0.002 local terms energy: -156.254380 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -533.617384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.617384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.617384 (E_RNA) where: Base-Base interactions energy: -393.968 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.047 local terms energy: -139.602980 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -47.947 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: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -521.589378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.589378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.589378 (E_RNA) where: Base-Base interactions energy: -378.718 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.139 local terms energy: -144.162219 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -518.265914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.265914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.265914 (E_RNA) where: Base-Base interactions energy: -365.467 where: short stacking energy: -144.215 Base-Backbone interact. energy: -0.293 local terms energy: -152.505110 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -44.779 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: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -486.734421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.734421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.734421 (E_RNA) where: Base-Base interactions energy: -361.069 where: short stacking energy: -131.132 Base-Backbone interact. energy: -0.013 local terms energy: -125.653013 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -315.376071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.376071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.376071 (E_RNA) where: Base-Base interactions energy: -211.914 where: short stacking energy: -95.572 Base-Backbone interact. energy: -0.423 local terms energy: -103.038801 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -15.466 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: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -574.003794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.003794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.003794 (E_RNA) where: Base-Base interactions energy: -401.682 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.013 local terms energy: -172.384199 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -550.301892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.301892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.301892 (E_RNA) where: Base-Base interactions energy: -397.495 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.238 local terms energy: -152.568565 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -45.492 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: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -546.463069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.463069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.463069 (E_RNA) where: Base-Base interactions energy: -395.268 where: short stacking energy: -150.379 Base-Backbone interact. energy: -0.032 local terms energy: -151.162501 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -530.308437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.308437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.308437 (E_RNA) where: Base-Base interactions energy: -389.789 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.001 local terms energy: -142.069584 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -523.953350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.953350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.953350 (E_RNA) where: Base-Base interactions energy: -375.916 where: short stacking energy: -149.112 Base-Backbone interact. energy: -0.020 local terms energy: -148.017702 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -47.935 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: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -519.967185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.967185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.967185 (E_RNA) where: Base-Base interactions energy: -382.376 where: short stacking energy: -148.537 Base-Backbone interact. energy: -0.017 local terms energy: -137.573382 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -48.743 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: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -516.218394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.218394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.218394 (E_RNA) where: Base-Base interactions energy: -380.265 where: short stacking energy: -145.500 Base-Backbone interact. energy: -0.105 local terms energy: -135.847905 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -498.649606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.649606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.649606 (E_RNA) where: Base-Base interactions energy: -357.589 where: short stacking energy: -139.620 Base-Backbone interact. energy: 0.242 local terms energy: -141.302274 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -492.896608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.896608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.896608 (E_RNA) where: Base-Base interactions energy: -358.059 where: short stacking energy: -139.094 Base-Backbone interact. energy: -0.416 local terms energy: -134.437083 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -305.670568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.670568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.670568 (E_RNA) where: Base-Base interactions energy: -198.183 where: short stacking energy: -84.463 Base-Backbone interact. energy: -0.632 local terms energy: -106.855286 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -12.024 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: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -560.404969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.404969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.404969 (E_RNA) where: Base-Base interactions energy: -388.283 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.197 local terms energy: -171.925070 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -48.028 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: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -563.568212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.568212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568212 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.003 local terms energy: -159.634309 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -49.170 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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -549.908563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.908563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.908563 (E_RNA) where: Base-Base interactions energy: -394.536 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.044 local terms energy: -155.329297 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -520.117995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.117995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.117995 (E_RNA) where: Base-Base interactions energy: -380.227 where: short stacking energy: -142.177 Base-Backbone interact. energy: -0.045 local terms energy: -139.846333 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -521.386221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.386221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.386221 (E_RNA) where: Base-Base interactions energy: -382.179 where: short stacking energy: -153.690 Base-Backbone interact. energy: 0.452 local terms energy: -139.658973 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -45.064 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: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -506.865739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.865739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.865739 (E_RNA) where: Base-Base interactions energy: -366.699 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.123 local terms energy: -140.043153 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -43.180 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: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -514.910812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.910812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.910812 (E_RNA) where: Base-Base interactions energy: -377.584 where: short stacking energy: -143.658 Base-Backbone interact. energy: 0.482 local terms energy: -139.193523 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -501.154023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.154023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.154023 (E_RNA) where: Base-Base interactions energy: -361.007 where: short stacking energy: -137.628 Base-Backbone interact. energy: -0.002 local terms energy: -140.144661 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -488.421438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.421438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.421438 (E_RNA) where: Base-Base interactions energy: -343.930 where: short stacking energy: -128.526 Base-Backbone interact. energy: -0.102 local terms energy: -144.388800 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -42.788 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: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -341.929431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.929431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.929431 (E_RNA) where: Base-Base interactions energy: -226.531 where: short stacking energy: -93.765 Base-Backbone interact. energy: -0.235 local terms energy: -115.163298 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -27.045 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: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -571.641570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.641570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641570 (E_RNA) where: Base-Base interactions energy: -401.539 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.242 local terms energy: -169.859624 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -50.850 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: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -558.158310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.158310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.158310 (E_RNA) where: Base-Base interactions energy: -395.012 where: short stacking energy: -149.882 Base-Backbone interact. energy: -0.001 local terms energy: -163.145617 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -49.596 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -544.332394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.332394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.332394 (E_RNA) where: Base-Base interactions energy: -383.243 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.087 local terms energy: -161.001788 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -45.084 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: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -537.537958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.537958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.537958 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.001 local terms energy: -151.600357 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -48.468 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: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -522.007889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.007889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.007889 (E_RNA) where: Base-Base interactions energy: -369.653 where: short stacking energy: -141.218 Base-Backbone interact. energy: -0.005 local terms energy: -152.349630 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -526.179296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.179296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.179296 (E_RNA) where: Base-Base interactions energy: -372.408 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.009 local terms energy: -153.762405 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -45.821 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: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -512.380681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.380681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.380681 (E_RNA) where: Base-Base interactions energy: -382.236 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.020 local terms energy: -130.125123 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -44.656 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: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -505.419723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.419723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.419723 (E_RNA) where: Base-Base interactions energy: -357.875 where: short stacking energy: -142.192 Base-Backbone interact. energy: -0.008 local terms energy: -147.536512 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -45.934 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -495.589880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.589880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.589880 (E_RNA) where: Base-Base interactions energy: -352.544 where: short stacking energy: -138.786 Base-Backbone interact. energy: -0.003 local terms energy: -143.308173 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -353.077926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.077926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.077926 (E_RNA) where: Base-Base interactions energy: -239.212 where: short stacking energy: -98.902 Base-Backbone interact. energy: -0.998 local terms energy: -112.867749 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -583.477037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.477037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477037 (E_RNA) where: Base-Base interactions energy: -416.529 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.045 local terms energy: -166.902100 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -545.096904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.096904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.096904 (E_RNA) where: Base-Base interactions energy: -396.077 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.192 local terms energy: -148.828099 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -552.962212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.962212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.962212 (E_RNA) where: Base-Base interactions energy: -398.140 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.002 local terms energy: -155.410076 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -548.300962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.300962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.300962 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.056 local terms energy: -152.417985 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -536.519040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.519040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.519040 (E_RNA) where: Base-Base interactions energy: -388.266 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.005 local terms energy: -148.248298 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -46.877 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: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -528.470629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.470629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.470629 (E_RNA) where: Base-Base interactions energy: -380.671 where: short stacking energy: -142.915 Base-Backbone interact. energy: -0.006 local terms energy: -147.792901 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -509.422291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.422291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.422291 (E_RNA) where: Base-Base interactions energy: -370.163 where: short stacking energy: -135.099 Base-Backbone interact. energy: -0.380 local terms energy: -138.879012 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -508.875458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.875458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.875458 (E_RNA) where: Base-Base interactions energy: -369.572 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.010 local terms energy: -139.293242 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -511.143431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.143431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.143431 (E_RNA) where: Base-Base interactions energy: -374.203 where: short stacking energy: -150.219 Base-Backbone interact. energy: -0.016 local terms energy: -136.924248 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -43.233 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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -391.500325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.500325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.500325 (E_RNA) where: Base-Base interactions energy: -284.211 where: short stacking energy: -95.756 Base-Backbone interact. energy: -1.114 local terms energy: -106.174606 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -28.059 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: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -552.002442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.002442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.002442 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.280 local terms energy: -159.257320 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -555.692498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.692498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.692498 (E_RNA) where: Base-Base interactions energy: -400.495 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.383 local terms energy: -154.814742 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -560.582024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.582024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.582024 (E_RNA) where: Base-Base interactions energy: -394.945 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.887 local terms energy: -165.829571 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -547.825903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.825903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.825903 (E_RNA) where: Base-Base interactions energy: -401.301 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.003 local terms energy: -147.541362 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -544.656241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.656241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.656241 (E_RNA) where: Base-Base interactions energy: -383.316 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.005 local terms energy: -161.336105 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -50.092 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -530.851725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.851725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.851725 (E_RNA) where: Base-Base interactions energy: -381.610 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.003 local terms energy: -149.535007 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -481.458994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.458994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.458994 (E_RNA) where: Base-Base interactions energy: -338.502 where: short stacking energy: -138.091 Base-Backbone interact. energy: 0.564 local terms energy: -143.520734 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -40.684 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: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -499.313375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.313375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.313375 (E_RNA) where: Base-Base interactions energy: -357.342 where: short stacking energy: -136.278 Base-Backbone interact. energy: -0.207 local terms energy: -142.432909 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -462.620437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.620437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.620437 (E_RNA) where: Base-Base interactions energy: -327.876 where: short stacking energy: -123.058 Base-Backbone interact. energy: -0.821 local terms energy: -135.668042 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -39.172 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: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -375.854143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.854143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.854143 (E_RNA) where: Base-Base interactions energy: -265.778 where: short stacking energy: -92.492 Base-Backbone interact. energy: -0.047 local terms energy: -110.060228 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -563.079819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.079819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.079819 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.240 local terms energy: -157.969584 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -50.829 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: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -558.363952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.363952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.363952 (E_RNA) where: Base-Base interactions energy: -401.611 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.006 local terms energy: -156.746951 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -550.743287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.743287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.743287 (E_RNA) where: Base-Base interactions energy: -388.119 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.199 local terms energy: -163.732891 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -553.088718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.088718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.088718 (E_RNA) where: Base-Base interactions energy: -391.817 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.003 local terms energy: -161.728186 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -539.356101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.356101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.356101 (E_RNA) where: Base-Base interactions energy: -390.543 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.125 local terms energy: -149.018892 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -537.084539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.084539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.084539 (E_RNA) where: Base-Base interactions energy: -384.868 where: short stacking energy: -150.209 Base-Backbone interact. energy: -0.066 local terms energy: -152.150496 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -47.231 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: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -490.020996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.020996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.020996 (E_RNA) where: Base-Base interactions energy: -347.090 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.117 local terms energy: -142.814266 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -36.109 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: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -496.667494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.667494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.667494 (E_RNA) where: Base-Base interactions energy: -360.357 where: short stacking energy: -139.337 Base-Backbone interact. energy: -0.051 local terms energy: -136.259599 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -41.480 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -494.513934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.513934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.513934 (E_RNA) where: Base-Base interactions energy: -347.073 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.028 local terms energy: -147.450323 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -340.414996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.414996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.414996 (E_RNA) where: Base-Base interactions energy: -225.529 where: short stacking energy: -101.772 Base-Backbone interact. energy: -0.553 local terms energy: -114.332991 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -561.910867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.910867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.910867 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.079 local terms energy: -155.264075 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -48.404 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: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -559.634970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.634970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.634970 (E_RNA) where: Base-Base interactions energy: -400.910 where: short stacking energy: -157.212 Base-Backbone interact. energy: 1.138 local terms energy: -159.863215 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -48.045 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: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -551.554161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.554161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.554161 (E_RNA) where: Base-Base interactions energy: -393.942 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.001 local terms energy: -159.020958 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -545.527392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.527392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.527392 (E_RNA) where: Base-Base interactions energy: -382.521 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.014 local terms energy: -162.992241 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.597 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: 416 Temperature: 1.100000 Total energy: -535.904675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.904675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.904675 (E_RNA) where: Base-Base interactions energy: -380.668 where: short stacking energy: -153.070 Base-Backbone interact. energy: 0.747 local terms energy: -155.983123 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -537.011243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.011243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.011243 (E_RNA) where: Base-Base interactions energy: -383.179 where: short stacking energy: -144.472 Base-Backbone interact. energy: -0.009 local terms energy: -153.823310 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -47.620 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: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -511.976365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.976365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.976365 (E_RNA) where: Base-Base interactions energy: -373.870 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.238 local terms energy: -137.868100 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -42.262 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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -489.750155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.750155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.750155 (E_RNA) where: Base-Base interactions energy: -352.650 where: short stacking energy: -139.457 Base-Backbone interact. energy: -0.020 local terms energy: -137.330275 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -496.746492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.746492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.746492 (E_RNA) where: Base-Base interactions energy: -365.578 where: short stacking energy: -140.585 Base-Backbone interact. energy: 0.100 local terms energy: -131.268520 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -47.048 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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -359.514037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.514037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.514037 (E_RNA) where: Base-Base interactions energy: -237.810 where: short stacking energy: -96.177 Base-Backbone interact. energy: -0.132 local terms energy: -121.571257 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -31.395 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: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -567.173521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.173521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.173521 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.001 local terms energy: -163.262633 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.769 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: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -570.195012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.195012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.195012 (E_RNA) where: Base-Base interactions energy: -402.472 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.007 local terms energy: -168.384167 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -554.554503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.554503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.554503 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.001 local terms energy: -162.052557 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -47.990 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: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -550.014396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.014396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.014396 (E_RNA) where: Base-Base interactions energy: -394.409 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.005 local terms energy: -155.716951 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -534.575154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.575154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.575154 (E_RNA) where: Base-Base interactions energy: -387.658 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.254 local terms energy: -147.252708 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -524.244464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.244464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.244464 (E_RNA) where: Base-Base interactions energy: -383.617 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.297 local terms energy: -140.329918 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -521.279114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.279114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.279114 (E_RNA) where: Base-Base interactions energy: -385.844 where: short stacking energy: -146.871 Base-Backbone interact. energy: -0.002 local terms energy: -135.433396 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -501.571744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.571744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.571744 (E_RNA) where: Base-Base interactions energy: -363.701 where: short stacking energy: -137.840 Base-Backbone interact. energy: 2.323 local terms energy: -140.194378 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -40.994 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: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -468.752622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.752622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.752622 (E_RNA) where: Base-Base interactions energy: -337.979 where: short stacking energy: -133.580 Base-Backbone interact. energy: -0.131 local terms energy: -130.642408 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -39.312 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: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -352.970986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.970986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.970986 (E_RNA) where: Base-Base interactions energy: -241.894 where: short stacking energy: -101.401 Base-Backbone interact. energy: -0.841 local terms energy: -110.235989 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -23.404 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: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -572.324190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.324190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324190 (E_RNA) where: Base-Base interactions energy: -409.626 where: short stacking energy: -165.147 Base-Backbone interact. energy: -1.386 local terms energy: -161.552411 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -559.669273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.669273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.669273 (E_RNA) where: Base-Base interactions energy: -403.514 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.043 local terms energy: -156.112870 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -549.527976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.527976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.527976 (E_RNA) where: Base-Base interactions energy: -397.065 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.002 local terms energy: -153.172962 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -543.355494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.355494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.355494 (E_RNA) where: Base-Base interactions energy: -385.953 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.029 local terms energy: -157.745231 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -548.673239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.673239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.673239 (E_RNA) where: Base-Base interactions energy: -394.244 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.001 local terms energy: -154.427527 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.724 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: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -519.269899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.269899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.269899 (E_RNA) where: Base-Base interactions energy: -372.637 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.010 local terms energy: -147.101526 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -521.407506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.407506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.407506 (E_RNA) where: Base-Base interactions energy: -365.155 where: short stacking energy: -144.155 Base-Backbone interact. energy: -0.008 local terms energy: -156.244520 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -506.052079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.052079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.052079 (E_RNA) where: Base-Base interactions energy: -368.009 where: short stacking energy: -140.352 Base-Backbone interact. energy: -0.032 local terms energy: -138.011107 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -44.290 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: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -464.847898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.847898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.847898 (E_RNA) where: Base-Base interactions energy: -343.823 where: short stacking energy: -128.672 Base-Backbone interact. energy: -0.129 local terms energy: -120.895656 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -38.175 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: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -326.261076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.261076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.261076 (E_RNA) where: Base-Base interactions energy: -219.393 where: short stacking energy: -87.896 Base-Backbone interact. energy: -0.266 local terms energy: -106.601713 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -574.421200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.421200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.421200 (E_RNA) where: Base-Base interactions energy: -406.132 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.003 local terms energy: -168.668678 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -541.864220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.864220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.864220 (E_RNA) where: Base-Base interactions energy: -390.624 where: short stacking energy: -152.033 Base-Backbone interact. energy: -0.001 local terms energy: -151.238921 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -42.865 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: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -538.989713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.989713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.989713 (E_RNA) where: Base-Base interactions energy: -382.020 where: short stacking energy: -152.509 Base-Backbone interact. energy: -0.578 local terms energy: -156.391804 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -46.899 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: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -527.877493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.877493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.877493 (E_RNA) where: Base-Base interactions energy: -376.329 where: short stacking energy: -141.203 Base-Backbone interact. energy: -0.126 local terms energy: -151.690708 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -532.807902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.807902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.807902 (E_RNA) where: Base-Base interactions energy: -384.465 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.022 local terms energy: -148.597621 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -510.252614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.252614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.252614 (E_RNA) where: Base-Base interactions energy: -371.951 where: short stacking energy: -145.721 Base-Backbone interact. energy: -0.590 local terms energy: -137.711366 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -44.978 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: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -519.527912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.527912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.527912 (E_RNA) where: Base-Base interactions energy: -376.179 where: short stacking energy: -143.431 Base-Backbone interact. energy: -0.337 local terms energy: -143.011149 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -45.004 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: 419 Temperature: 1.250000 Total energy: -510.206126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.206126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.206126 (E_RNA) where: Base-Base interactions energy: -371.035 where: short stacking energy: -139.279 Base-Backbone interact. energy: -0.003 local terms energy: -139.167608 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -45.113 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: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -483.591041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.591041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.591041 (E_RNA) where: Base-Base interactions energy: -349.177 where: short stacking energy: -133.012 Base-Backbone interact. energy: -0.120 local terms energy: -134.301668 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -357.042889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.042889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.042889 (E_RNA) where: Base-Base interactions energy: -245.985 where: short stacking energy: -92.158 Base-Backbone interact. energy: -0.412 local terms energy: -110.645580 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -568.929461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.929461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.929461 (E_RNA) where: Base-Base interactions energy: -414.272 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.001 local terms energy: -154.656559 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -550.550452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.550452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.550452 (E_RNA) where: Base-Base interactions energy: -398.733 where: short stacking energy: -147.537 Base-Backbone interact. energy: -0.001 local terms energy: -151.817178 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -45.970 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -555.051516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.051516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.051516 (E_RNA) where: Base-Base interactions energy: -395.377 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.013 local terms energy: -160.157214 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -528.725502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.725502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.725502 (E_RNA) where: Base-Base interactions energy: -385.839 where: short stacking energy: -145.419 Base-Backbone interact. energy: -0.010 local terms energy: -142.877036 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -39.792 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: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -533.115820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.115820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.115820 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -152.442 Base-Backbone interact. energy: 0.089 local terms energy: -144.035101 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -538.622926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.622926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622926 (E_RNA) where: Base-Base interactions energy: -384.225 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.001 local terms energy: -154.396117 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -51.109 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: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -510.921032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.921032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.921032 (E_RNA) where: Base-Base interactions energy: -369.056 where: short stacking energy: -138.731 Base-Backbone interact. energy: -0.011 local terms energy: -141.853795 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -45.926 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: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -509.396855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.396855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.396855 (E_RNA) where: Base-Base interactions energy: -364.409 where: short stacking energy: -142.787 Base-Backbone interact. energy: 0.128 local terms energy: -146.405491 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -494.631925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.631925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.631925 (E_RNA) where: Base-Base interactions energy: -355.789 where: short stacking energy: -133.269 Base-Backbone interact. energy: -0.007 local terms energy: -138.836296 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -41.926 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: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -345.809709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.809709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.809709 (E_RNA) where: Base-Base interactions energy: -231.623 where: short stacking energy: -91.325 Base-Backbone interact. energy: 2.616 local terms energy: -116.803458 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -20.175 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: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -570.262265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.262265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.262265 (E_RNA) where: Base-Base interactions energy: -398.786 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.000 local terms energy: -172.014446 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -562.566838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.566838 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.152 local terms energy: -164.961300 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -546.386392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.386392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.386392 (E_RNA) where: Base-Base interactions energy: -392.960 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.042 local terms energy: -153.384192 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.575 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: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -535.704092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.704092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.704092 (E_RNA) where: Base-Base interactions energy: -389.033 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.004 local terms energy: -146.667090 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -43.883 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: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -552.887922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.887922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.887922 (E_RNA) where: Base-Base interactions energy: -392.351 where: short stacking energy: -153.711 Base-Backbone interact. energy: -0.006 local terms energy: -160.603583 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -515.750269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.750269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.750269 (E_RNA) where: Base-Base interactions energy: -372.930 where: short stacking energy: -144.109 Base-Backbone interact. energy: -0.023 local terms energy: -142.942804 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -519.083933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.083933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.083933 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.101 local terms energy: -140.375383 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -516.689179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.689179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.689179 (E_RNA) where: Base-Base interactions energy: -373.787 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.048 local terms energy: -142.853499 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -45.330 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: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -500.614371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.614371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.614371 (E_RNA) where: Base-Base interactions energy: -356.181 where: short stacking energy: -144.882 Base-Backbone interact. energy: -0.015 local terms energy: -144.418314 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -44.147 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: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -335.177142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.177142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.177142 (E_RNA) where: Base-Base interactions energy: -230.267 where: short stacking energy: -86.068 Base-Backbone interact. energy: -1.405 local terms energy: -103.505226 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -577.326630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.326630 (E_RNA) where: Base-Base interactions energy: -408.703 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.014 local terms energy: -169.827759 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -552.286875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.286875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.286875 (E_RNA) where: Base-Base interactions energy: -396.182 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.020 local terms energy: -156.085069 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -559.689267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.689267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.689267 (E_RNA) where: Base-Base interactions energy: -401.920 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.020 local terms energy: -157.749354 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.344 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: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -547.151191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.151191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.151191 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.045 local terms energy: -155.402126 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -47.592 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: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -531.730020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.730020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.730020 (E_RNA) where: Base-Base interactions energy: -377.122 where: short stacking energy: -151.452 Base-Backbone interact. energy: 2.130 local terms energy: -156.738847 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -519.116787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.116787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.116787 (E_RNA) where: Base-Base interactions energy: -375.436 where: short stacking energy: -148.899 Base-Backbone interact. energy: 7.733 local terms energy: -151.650113 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -514.946391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.946391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.946391 (E_RNA) where: Base-Base interactions energy: -367.740 where: short stacking energy: -137.561 Base-Backbone interact. energy: -0.302 local terms energy: -146.904168 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -43.342 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -511.486722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.486722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.486722 (E_RNA) where: Base-Base interactions energy: -368.368 where: short stacking energy: -138.924 Base-Backbone interact. energy: -0.272 local terms energy: -142.847279 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -48.264 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: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -513.643918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.643918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.643918 (E_RNA) where: Base-Base interactions energy: -367.604 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.575 local terms energy: -145.464856 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -42.560 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: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -344.447486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.447486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.447486 (E_RNA) where: Base-Base interactions energy: -228.790 where: short stacking energy: -101.226 Base-Backbone interact. energy: -0.464 local terms energy: -115.193409 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -24.367 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: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -559.332493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.332493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.332493 (E_RNA) where: Base-Base interactions energy: -397.344 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.213 local terms energy: -161.775685 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -551.448221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.448221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.448221 (E_RNA) where: Base-Base interactions energy: -396.070 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.421 local terms energy: -156.700733 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -46.510 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -552.222338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.222338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.222338 (E_RNA) where: Base-Base interactions energy: -392.816 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.202 local terms energy: -160.936335 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -548.474289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.474289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.474289 (E_RNA) where: Base-Base interactions energy: -391.493 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.002 local terms energy: -157.132167 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -532.640677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.640677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.640677 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.014 local terms energy: -149.115752 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -42.557 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -536.509638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.509638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.509638 (E_RNA) where: Base-Base interactions energy: -392.189 where: short stacking energy: -155.305 Base-Backbone interact. energy: 2.701 local terms energy: -147.188125 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -489.441196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.441196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.441196 (E_RNA) where: Base-Base interactions energy: -348.875 where: short stacking energy: -128.403 Base-Backbone interact. energy: -0.277 local terms energy: -140.289037 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -515.565665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.565665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.565665 (E_RNA) where: Base-Base interactions energy: -369.596 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.001 local terms energy: -148.493907 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.526 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -493.882362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.882362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.882362 (E_RNA) where: Base-Base interactions energy: -354.980 where: short stacking energy: -137.993 Base-Backbone interact. energy: -0.145 local terms energy: -139.033317 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -328.249473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.249473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.249473 (E_RNA) where: Base-Base interactions energy: -222.497 where: short stacking energy: -82.737 Base-Backbone interact. energy: -0.246 local terms energy: -105.506104 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -19.040 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: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -560.491882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.491882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.491882 (E_RNA) where: Base-Base interactions energy: -390.791 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.048 local terms energy: -169.652316 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -51.573 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: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -557.797612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.797612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.797612 (E_RNA) where: Base-Base interactions energy: -411.227 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.001 local terms energy: -146.568946 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -49.666 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: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -546.629229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.629229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.629229 (E_RNA) where: Base-Base interactions energy: -396.420 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.009 local terms energy: -150.499847 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -549.618031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.618031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.618031 (E_RNA) where: Base-Base interactions energy: -391.266 where: short stacking energy: -156.796 Base-Backbone interact. energy: 1.339 local terms energy: -159.690766 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.953 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: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -523.327312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.327312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.327312 (E_RNA) where: Base-Base interactions energy: -384.269 where: short stacking energy: -146.748 Base-Backbone interact. energy: -0.014 local terms energy: -141.157020 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -526.025962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.025962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.025962 (E_RNA) where: Base-Base interactions energy: -375.398 where: short stacking energy: -138.856 Base-Backbone interact. energy: -0.196 local terms energy: -150.474506 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -514.783123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.783123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.783123 (E_RNA) where: Base-Base interactions energy: -369.890 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.011 local terms energy: -144.881594 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -509.621935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.621935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.621935 (E_RNA) where: Base-Base interactions energy: -375.963 where: short stacking energy: -140.774 Base-Backbone interact. energy: -0.126 local terms energy: -134.468120 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -496.889755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.889755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.889755 (E_RNA) where: Base-Base interactions energy: -361.580 where: short stacking energy: -136.572 Base-Backbone interact. energy: -0.229 local terms energy: -135.080889 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -41.074 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: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -367.429279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.429279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.429279 (E_RNA) where: Base-Base interactions energy: -248.945 where: short stacking energy: -95.113 Base-Backbone interact. energy: -0.522 local terms energy: -117.961926 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -559.859440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.859440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.859440 (E_RNA) where: Base-Base interactions energy: -397.475 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.788 local terms energy: -162.503837 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -561.744531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.744531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.744531 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.013 local terms energy: -162.319219 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -550.855757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.855757 (E_RNA) where: Base-Base interactions energy: -397.273 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.002 local terms energy: -153.580684 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -48.177 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: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -532.867062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.867062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.867062 (E_RNA) where: Base-Base interactions energy: -381.881 where: short stacking energy: -148.165 Base-Backbone interact. energy: -0.193 local terms energy: -150.792904 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -47.848 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: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -548.894765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.894765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.894765 (E_RNA) where: Base-Base interactions energy: -399.254 where: short stacking energy: -154.074 Base-Backbone interact. energy: -0.005 local terms energy: -149.635632 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -49.414 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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -516.781234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.781234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.781234 (E_RNA) where: Base-Base interactions energy: -378.177 where: short stacking energy: -144.844 Base-Backbone interact. energy: -0.102 local terms energy: -138.502436 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -507.615949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.615949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.615949 (E_RNA) where: Base-Base interactions energy: -362.027 where: short stacking energy: -137.956 Base-Backbone interact. energy: -0.133 local terms energy: -145.456597 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -45.119 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: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -502.519770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.519770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.519770 (E_RNA) where: Base-Base interactions energy: -369.203 where: short stacking energy: -142.953 Base-Backbone interact. energy: -0.032 local terms energy: -133.284272 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -41.672 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: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -504.872512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.872512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.872512 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -138.311 Base-Backbone interact. energy: -0.389 local terms energy: -138.639210 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -333.506423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.506423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.506423 (E_RNA) where: Base-Base interactions energy: -216.485 where: short stacking energy: -94.830 Base-Backbone interact. energy: -0.710 local terms energy: -116.311098 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -21.420 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: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -568.675025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.675025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.675025 (E_RNA) where: Base-Base interactions energy: -406.260 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.419 local terms energy: -164.021901 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -553.730052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.730052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.730052 (E_RNA) where: Base-Base interactions energy: -391.826 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.124 local terms energy: -162.037619 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -548.093825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.093825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.093825 (E_RNA) where: Base-Base interactions energy: -401.301 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.002 local terms energy: -147.050789 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -536.827156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.827156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.827156 (E_RNA) where: Base-Base interactions energy: -390.710 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.001 local terms energy: -146.116096 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -46.302 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -541.943292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.943292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.943292 (E_RNA) where: Base-Base interactions energy: -385.146 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.047 local terms energy: -156.749948 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -523.362441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.362441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.362441 (E_RNA) where: Base-Base interactions energy: -364.605 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.122 local terms energy: -158.635082 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -43.906 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: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -513.202327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.202327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.202327 (E_RNA) where: Base-Base interactions energy: -370.713 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.101 local terms energy: -142.388307 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -510.781986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.781986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.781986 (E_RNA) where: Base-Base interactions energy: -365.323 where: short stacking energy: -145.973 Base-Backbone interact. energy: -0.535 local terms energy: -144.924731 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -45.235 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: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -486.364217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.364217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.364217 (E_RNA) where: Base-Base interactions energy: -355.400 where: short stacking energy: -138.666 Base-Backbone interact. energy: -0.003 local terms energy: -130.960417 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -43.485 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -346.070131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.070131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.070131 (E_RNA) where: Base-Base interactions energy: -228.926 where: short stacking energy: -92.452 Base-Backbone interact. energy: 0.178 local terms energy: -117.322008 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -16.780 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -567.049208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.049208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.049208 (E_RNA) where: Base-Base interactions energy: -400.215 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.003 local terms energy: -166.900789 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -559.093833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.093833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.093833 (E_RNA) where: Base-Base interactions energy: -399.743 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.006 local terms energy: -159.344838 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -51.170 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: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -559.648989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.648989 (E_RNA) where: Base-Base interactions energy: -402.633 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.004 local terms energy: -157.481623 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -538.921608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.921608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.921608 (E_RNA) where: Base-Base interactions energy: -390.908 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.000 local terms energy: -148.012861 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -48.541 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: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -539.337526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.337526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.337526 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -143.976 Base-Backbone interact. energy: -0.099 local terms energy: -155.337780 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -45.622 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: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -524.794326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.794326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.794326 (E_RNA) where: Base-Base interactions energy: -377.520 where: short stacking energy: -146.319 Base-Backbone interact. energy: -0.099 local terms energy: -147.846490 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -518.176461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.176461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.176461 (E_RNA) where: Base-Base interactions energy: -377.263 where: short stacking energy: -144.153 Base-Backbone interact. energy: 3.867 local terms energy: -144.780280 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -46.142 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: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -486.031337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.031337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.031337 (E_RNA) where: Base-Base interactions energy: -355.592 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.386 local terms energy: -131.243818 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -478.148702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.148702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.148702 (E_RNA) where: Base-Base interactions energy: -335.218 where: short stacking energy: -135.201 Base-Backbone interact. energy: -0.359 local terms energy: -142.571303 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -42.326 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: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -356.926492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.926492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.926492 (E_RNA) where: Base-Base interactions energy: -246.864 where: short stacking energy: -91.070 Base-Backbone interact. energy: -0.335 local terms energy: -109.728135 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -22.918 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: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -576.567091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.567091 (E_RNA) where: Base-Base interactions energy: -410.384 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.003 local terms energy: -166.180807 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -49.831 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: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -554.262442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.262442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.262442 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.280 local terms energy: -155.429869 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -553.184826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.184826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.184826 (E_RNA) where: Base-Base interactions energy: -394.043 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.007 local terms energy: -159.135115 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -47.283 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: 428 Temperature: 1.050000 Total energy: -540.554732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.554732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.554732 (E_RNA) where: Base-Base interactions energy: -391.428 where: short stacking energy: -150.626 Base-Backbone interact. energy: -0.018 local terms energy: -149.109211 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -46.058 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: 428 Temperature: 1.100000 Total energy: -533.937534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.937534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.937534 (E_RNA) where: Base-Base interactions energy: -385.896 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.017 local terms energy: -148.024466 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -520.750255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.750255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.750255 (E_RNA) where: Base-Base interactions energy: -370.006 where: short stacking energy: -139.940 Base-Backbone interact. energy: -0.931 local terms energy: -149.944164 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -511.392908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.392908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.392908 (E_RNA) where: Base-Base interactions energy: -367.323 where: short stacking energy: -144.189 Base-Backbone interact. energy: -0.002 local terms energy: -144.264314 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -512.974363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.974363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.974363 (E_RNA) where: Base-Base interactions energy: -372.465 where: short stacking energy: -143.191 Base-Backbone interact. energy: -0.504 local terms energy: -140.073584 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -500.626650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.626650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.626650 (E_RNA) where: Base-Base interactions energy: -358.708 where: short stacking energy: -141.912 Base-Backbone interact. energy: -0.005 local terms energy: -141.913270 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -47.877 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: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -378.991030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.991030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.991030 (E_RNA) where: Base-Base interactions energy: -260.056 where: short stacking energy: -104.079 Base-Backbone interact. energy: -0.254 local terms energy: -118.680456 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -30.812 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: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -565.465126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.465126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.465126 (E_RNA) where: Base-Base interactions energy: -394.697 where: short stacking energy: -152.716 Base-Backbone interact. energy: -0.001 local terms energy: -170.766993 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -552.067027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.067027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.067027 (E_RNA) where: Base-Base interactions energy: -394.268 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.009 local terms energy: -157.790064 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -49.171 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: 429 Temperature: 1.000000 Total energy: -548.303350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.303350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.303350 (E_RNA) where: Base-Base interactions energy: -396.040 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.242 local terms energy: -152.021187 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -43.348 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: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -551.149626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.149626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.149626 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.007 local terms energy: -150.180684 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -521.208193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.208193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.208193 (E_RNA) where: Base-Base interactions energy: -381.520 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.244 local terms energy: -139.444952 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -45.079 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: 429 Temperature: 1.150000 Total energy: -525.366138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.366138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.366138 (E_RNA) where: Base-Base interactions energy: -377.454 where: short stacking energy: -151.947 Base-Backbone interact. energy: -0.001 local terms energy: -147.910559 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -529.494374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.494374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.494374 (E_RNA) where: Base-Base interactions energy: -382.011 where: short stacking energy: -145.775 Base-Backbone interact. energy: -0.004 local terms energy: -147.479771 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -511.965886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.965886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.965886 (E_RNA) where: Base-Base interactions energy: -371.661 where: short stacking energy: -143.190 Base-Backbone interact. energy: -0.764 local terms energy: -139.541139 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -46.635 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: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -470.871634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.871634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.871634 (E_RNA) where: Base-Base interactions energy: -345.030 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.113 local terms energy: -128.090464 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -358.947520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.947520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.947520 (E_RNA) where: Base-Base interactions energy: -240.957 where: short stacking energy: -91.578 Base-Backbone interact. energy: 0.078 local terms energy: -118.316409 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -562.818802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.818802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.818802 (E_RNA) where: Base-Base interactions energy: -398.163 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.043 local terms energy: -164.613406 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -566.177216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.177216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.177216 (E_RNA) where: Base-Base interactions energy: -405.729 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.002 local terms energy: -160.446083 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -48.785 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: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -559.161992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.161992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.161992 (E_RNA) where: Base-Base interactions energy: -396.544 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.005 local terms energy: -162.756897 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -556.173799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.173799 (E_RNA) where: Base-Base interactions energy: -399.261 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.643 local terms energy: -156.269505 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.884 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: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -524.537540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.537540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.537540 (E_RNA) where: Base-Base interactions energy: -372.677 where: short stacking energy: -144.569 Base-Backbone interact. energy: -0.255 local terms energy: -151.605559 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -512.426659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.426659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.426659 (E_RNA) where: Base-Base interactions energy: -377.863 where: short stacking energy: -146.179 Base-Backbone interact. energy: -0.056 local terms energy: -134.508196 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -527.044640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.044640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.044640 (E_RNA) where: Base-Base interactions energy: -386.005 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.020 local terms energy: -141.018880 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -43.788 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: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -512.879246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.879246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.879246 (E_RNA) where: Base-Base interactions energy: -373.966 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.077 local terms energy: -139.394643 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -483.090562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.090562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.090562 (E_RNA) where: Base-Base interactions energy: -343.517 where: short stacking energy: -124.793 Base-Backbone interact. energy: -0.652 local terms energy: -138.921368 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -43.031 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: 430 Temperature: 1.350000 Total energy: -345.589425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.589425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.589425 (E_RNA) where: Base-Base interactions energy: -236.646 where: short stacking energy: -94.054 Base-Backbone interact. energy: 0.016 local terms energy: -108.959839 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -567.983256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.983256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.983256 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.369 local terms energy: -155.853058 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -50.105 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: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -562.641378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.641378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.641378 (E_RNA) where: Base-Base interactions energy: -396.647 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.008 local terms energy: -165.986233 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -45.728 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: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -555.726908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.726908 (E_RNA) where: Base-Base interactions energy: -398.973 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.010 local terms energy: -156.743827 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.246 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: 431 Temperature: 1.050000 Total energy: -555.064126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.064126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.064126 (E_RNA) where: Base-Base interactions energy: -394.805 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.005 local terms energy: -160.643211 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -519.861395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.861395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.861395 (E_RNA) where: Base-Base interactions energy: -375.142 where: short stacking energy: -138.111 Base-Backbone interact. energy: -0.056 local terms energy: -144.662744 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -44.266 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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -518.390665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.390665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.390665 (E_RNA) where: Base-Base interactions energy: -380.375 where: short stacking energy: -145.155 Base-Backbone interact. energy: 0.977 local terms energy: -139.633671 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -504.806898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.806898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.806898 (E_RNA) where: Base-Base interactions energy: -362.963 where: short stacking energy: -138.132 Base-Backbone interact. energy: -0.352 local terms energy: -141.492009 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -516.466987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.466987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.466987 (E_RNA) where: Base-Base interactions energy: -372.410 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.043 local terms energy: -144.014305 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -44.322 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: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -501.094622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.094622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.094622 (E_RNA) where: Base-Base interactions energy: -374.849 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.042 local terms energy: -126.205964 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -43.386 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: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -373.712871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.712871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.712871 (E_RNA) where: Base-Base interactions energy: -253.730 where: short stacking energy: -102.313 Base-Backbone interact. energy: -0.308 local terms energy: -119.674289 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -563.359413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.359413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.359413 (E_RNA) where: Base-Base interactions energy: -398.592 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.003 local terms energy: -164.764532 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -50.221 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: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -549.714003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.714003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.714003 (E_RNA) where: Base-Base interactions energy: -393.261 where: short stacking energy: -153.917 Base-Backbone interact. energy: -0.005 local terms energy: -156.448156 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -46.714 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: 432 Temperature: 1.000000 Total energy: -564.206458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.206458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.206458 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.706 local terms energy: -155.576147 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -538.189174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.189174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.189174 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -142.539 Base-Backbone interact. energy: -0.001 local terms energy: -156.510189 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -537.140109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.140109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.140109 (E_RNA) where: Base-Base interactions energy: -390.549 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.365 local terms energy: -146.226045 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -523.443255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.443255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.443255 (E_RNA) where: Base-Base interactions energy: -373.823 where: short stacking energy: -140.294 Base-Backbone interact. energy: -0.000 local terms energy: -149.619381 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -43.267 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: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -515.644338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.644338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.644338 (E_RNA) where: Base-Base interactions energy: -374.017 where: short stacking energy: -143.152 Base-Backbone interact. energy: -0.042 local terms energy: -141.585355 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -45.119 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: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -504.371151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.371151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.371151 (E_RNA) where: Base-Base interactions energy: -382.115 where: short stacking energy: -150.056 Base-Backbone interact. energy: -0.103 local terms energy: -122.382740 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -8.607 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -476.304182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.304182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.304182 (E_RNA) where: Base-Base interactions energy: -332.162 where: short stacking energy: -125.011 Base-Backbone interact. energy: -0.001 local terms energy: -144.415398 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -377.963149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.963149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.963149 (E_RNA) where: Base-Base interactions energy: -251.913 where: short stacking energy: -102.475 Base-Backbone interact. energy: -0.389 local terms energy: -125.660883 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -24.967 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: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -572.603445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.603445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.603445 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.006 local terms energy: -164.606069 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -49.981 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: 433 Temperature: 0.950000 Total energy: -551.558554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.558554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558554 (E_RNA) where: Base-Base interactions energy: -397.527 where: short stacking energy: -150.212 Base-Backbone interact. energy: -0.004 local terms energy: -154.027428 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -45.728 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: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -540.633362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.633362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.633362 (E_RNA) where: Base-Base interactions energy: -381.881 where: short stacking energy: -146.384 Base-Backbone interact. energy: -0.015 local terms energy: -158.737532 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -47.389 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: 433 Temperature: 1.050000 Total energy: -537.731174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.731174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731174 (E_RNA) where: Base-Base interactions energy: -394.538 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.053 local terms energy: -144.482972 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -527.333206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.333206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.333206 (E_RNA) where: Base-Base interactions energy: -369.516 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.239 local terms energy: -157.578017 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -532.921435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.921435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.921435 (E_RNA) where: Base-Base interactions energy: -386.357 where: short stacking energy: -151.170 Base-Backbone interact. energy: -0.002 local terms energy: -146.563204 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -46.522 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -540.833948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.833948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.833948 (E_RNA) where: Base-Base interactions energy: -391.476 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.003 local terms energy: -149.354882 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -44.933 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: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -500.338583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.338583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.338583 (E_RNA) where: Base-Base interactions energy: -358.692 where: short stacking energy: -134.294 Base-Backbone interact. energy: 1.728 local terms energy: -143.374687 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -40.358 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: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -497.572437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.572437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.572437 (E_RNA) where: Base-Base interactions energy: -358.777 where: short stacking energy: -133.485 Base-Backbone interact. energy: -0.065 local terms energy: -138.730050 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -38.850 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: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -401.808564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.808564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.808564 (E_RNA) where: Base-Base interactions energy: -297.874 where: short stacking energy: -112.627 Base-Backbone interact. energy: -0.386 local terms energy: -103.548330 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -567.681719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.681719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.681719 (E_RNA) where: Base-Base interactions energy: -407.052 where: short stacking energy: -162.465 Base-Backbone interact. energy: -1.255 local terms energy: -159.375232 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -47.730 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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -549.106834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.106834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.106834 (E_RNA) where: Base-Base interactions energy: -393.173 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.034 local terms energy: -155.900074 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -46.450 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: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -550.712260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712260 (E_RNA) where: Base-Base interactions energy: -392.927 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.003 local terms energy: -157.782233 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -46.758 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -544.615848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.615848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.615848 (E_RNA) where: Base-Base interactions energy: -387.426 where: short stacking energy: -144.933 Base-Backbone interact. energy: -1.402 local terms energy: -159.254844 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -542.745385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.745385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.745385 (E_RNA) where: Base-Base interactions energy: -381.292 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.007 local terms energy: -161.446247 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -48.815 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: 434 Temperature: 1.150000 Total energy: -517.427275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.427275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.427275 (E_RNA) where: Base-Base interactions energy: -371.348 where: short stacking energy: -143.554 Base-Backbone interact. energy: -0.223 local terms energy: -146.261534 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -515.058734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.058734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.058734 (E_RNA) where: Base-Base interactions energy: -366.334 where: short stacking energy: -138.936 Base-Backbone interact. energy: -0.022 local terms energy: -148.702182 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -507.568870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.568870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.568870 (E_RNA) where: Base-Base interactions energy: -375.206 where: short stacking energy: -147.410 Base-Backbone interact. energy: 0.678 local terms energy: -133.407304 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -405.443583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.443583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.443583 (E_RNA) where: Base-Base interactions energy: -281.782 where: short stacking energy: -109.783 Base-Backbone interact. energy: -0.147 local terms energy: -124.682016 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -515.192730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.192730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.192730 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -146.965 Base-Backbone interact. energy: -0.003 local terms energy: -137.729130 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -560.758581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.758581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.758581 (E_RNA) where: Base-Base interactions energy: -397.650 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.002 local terms energy: -164.172227 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -555.158483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.158483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.158483 (E_RNA) where: Base-Base interactions energy: -399.035 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.825 local terms energy: -155.298171 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -550.747423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.747423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.747423 (E_RNA) where: Base-Base interactions energy: -391.651 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.045 local terms energy: -159.051575 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -553.447386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.447386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.447386 (E_RNA) where: Base-Base interactions energy: -391.546 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.343 local terms energy: -161.563760 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -530.603029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.603029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.603029 (E_RNA) where: Base-Base interactions energy: -392.322 where: short stacking energy: -155.996 Base-Backbone interact. energy: 1.410 local terms energy: -139.691429 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -46.821 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: 435 Temperature: 1.150000 Total energy: -521.439148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.439148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.439148 (E_RNA) where: Base-Base interactions energy: -372.854 where: short stacking energy: -138.436 Base-Backbone interact. energy: -0.475 local terms energy: -148.110065 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -518.549030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.549030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.549030 (E_RNA) where: Base-Base interactions energy: -382.146 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.327 local terms energy: -136.076343 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -500.069194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.069194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.069194 (E_RNA) where: Base-Base interactions energy: -364.368 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.010 local terms energy: -135.690746 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -426.083502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.083502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.083502 (E_RNA) where: Base-Base interactions energy: -312.485 where: short stacking energy: -122.456 Base-Backbone interact. energy: -0.165 local terms energy: -113.433573 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -33.520 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: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -498.226959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.226959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.226959 (E_RNA) where: Base-Base interactions energy: -364.661 where: short stacking energy: -137.426 Base-Backbone interact. energy: -0.094 local terms energy: -133.471687 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -41.968 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: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -564.267211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.267211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.267211 (E_RNA) where: Base-Base interactions energy: -401.167 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.012 local terms energy: -165.558375 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -555.121771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.121771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.121771 (E_RNA) where: Base-Base interactions energy: -393.723 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.580 local terms energy: -161.191756 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -552.757229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.757229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.757229 (E_RNA) where: Base-Base interactions energy: -390.777 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.019 local terms energy: -161.960899 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -539.777300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.777300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.777300 (E_RNA) where: Base-Base interactions energy: -387.070 where: short stacking energy: -152.044 Base-Backbone interact. energy: -0.002 local terms energy: -152.704772 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -46.247 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -538.684787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.684787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.684787 (E_RNA) where: Base-Base interactions energy: -387.644 where: short stacking energy: -146.701 Base-Backbone interact. energy: -0.003 local terms energy: -151.037986 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -51.818 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -527.845076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.845076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.845076 (E_RNA) where: Base-Base interactions energy: -372.528 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.003 local terms energy: -155.314500 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -523.278671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.278671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.278671 (E_RNA) where: Base-Base interactions energy: -371.893 where: short stacking energy: -146.110 Base-Backbone interact. energy: -0.088 local terms energy: -155.050884 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.753 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -501.715336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.715336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.715336 (E_RNA) where: Base-Base interactions energy: -355.622 where: short stacking energy: -138.102 Base-Backbone interact. energy: -0.008 local terms energy: -146.085938 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -43.105 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -484.924178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.924178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.924178 (E_RNA) where: Base-Base interactions energy: -348.121 where: short stacking energy: -136.941 Base-Backbone interact. energy: -0.078 local terms energy: -136.725092 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -40.734 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: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -426.489349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.489349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.489349 (E_RNA) where: Base-Base interactions energy: -308.560 where: short stacking energy: -121.497 Base-Backbone interact. energy: 1.550 local terms energy: -120.391535 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -572.851728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.851728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.851728 (E_RNA) where: Base-Base interactions energy: -401.806 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.032 local terms energy: -171.421391 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -555.879506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.879506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.879506 (E_RNA) where: Base-Base interactions energy: -400.290 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.003 local terms energy: -156.315502 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -550.215977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.215977 (E_RNA) where: Base-Base interactions energy: -393.090 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.005 local terms energy: -157.120879 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -46.609 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: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -546.506391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.506391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.506391 (E_RNA) where: Base-Base interactions energy: -389.668 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.344 local terms energy: -156.495012 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -46.903 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: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -534.185929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.185929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.185929 (E_RNA) where: Base-Base interactions energy: -383.777 where: short stacking energy: -147.183 Base-Backbone interact. energy: -0.648 local terms energy: -149.761387 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -46.020 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: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -530.376284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.376284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.376284 (E_RNA) where: Base-Base interactions energy: -378.644 where: short stacking energy: -146.455 Base-Backbone interact. energy: -0.128 local terms energy: -151.604293 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -44.146 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: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -509.082406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.082406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.082406 (E_RNA) where: Base-Base interactions energy: -370.323 where: short stacking energy: -136.932 Base-Backbone interact. energy: 0.845 local terms energy: -139.856293 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -502.640203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.640203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.640203 (E_RNA) where: Base-Base interactions energy: -369.074 where: short stacking energy: -143.851 Base-Backbone interact. energy: -0.119 local terms energy: -133.446826 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -44.794 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: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -506.720862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.720862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.720862 (E_RNA) where: Base-Base interactions energy: -361.325 where: short stacking energy: -129.029 Base-Backbone interact. energy: -0.194 local terms energy: -145.201660 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -43.399 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: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -369.968877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.968877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.968877 (E_RNA) where: Base-Base interactions energy: -248.337 where: short stacking energy: -98.141 Base-Backbone interact. energy: -0.208 local terms energy: -121.424397 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -555.052198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.052198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.052198 (E_RNA) where: Base-Base interactions energy: -398.600 where: short stacking energy: -154.113 Base-Backbone interact. energy: -0.982 local terms energy: -155.470329 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -46.452 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: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -559.729013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.729013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.729013 (E_RNA) where: Base-Base interactions energy: -400.249 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.008 local terms energy: -159.472568 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -49.037 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: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -544.790525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.790525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.790525 (E_RNA) where: Base-Base interactions energy: -391.438 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.005 local terms energy: -153.348199 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.318 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: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -534.956321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.956321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.956321 (E_RNA) where: Base-Base interactions energy: -382.802 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.001 local terms energy: -152.153156 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -532.573626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.573626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.573626 (E_RNA) where: Base-Base interactions energy: -381.230 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.020 local terms energy: -152.224826 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -527.416660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.416660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.416660 (E_RNA) where: Base-Base interactions energy: -383.996 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.696 local terms energy: -143.241369 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -514.316344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.316344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.316344 (E_RNA) where: Base-Base interactions energy: -375.595 where: short stacking energy: -145.389 Base-Backbone interact. energy: -0.002 local terms energy: -138.719017 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -46.130 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: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -501.317834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.317834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.317834 (E_RNA) where: Base-Base interactions energy: -351.858 where: short stacking energy: -136.611 Base-Backbone interact. energy: -0.218 local terms energy: -150.210771 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -504.688594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.688594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.688594 (E_RNA) where: Base-Base interactions energy: -362.362 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.003 local terms energy: -142.323177 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -43.708 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: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -360.866444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.866444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.866444 (E_RNA) where: Base-Base interactions energy: -246.253 where: short stacking energy: -99.074 Base-Backbone interact. energy: -0.398 local terms energy: -114.215845 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -550.350525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.350525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350525 (E_RNA) where: Base-Base interactions energy: -402.356 where: short stacking energy: -147.854 Base-Backbone interact. energy: -0.039 local terms energy: -147.955903 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -48.943 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: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -558.213821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.213821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.213821 (E_RNA) where: Base-Base interactions energy: -404.790 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.791 local terms energy: -152.633371 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -51.173 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: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -546.871968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.871968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.871968 (E_RNA) where: Base-Base interactions energy: -385.590 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.010 local terms energy: -161.272150 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -552.618346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.618346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.618346 (E_RNA) where: Base-Base interactions energy: -402.772 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.001 local terms energy: -149.845725 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -50.061 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: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -537.693866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.693866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.693866 (E_RNA) where: Base-Base interactions energy: -384.080 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.002 local terms energy: -155.092316 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -524.890877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.890877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.890877 (E_RNA) where: Base-Base interactions energy: -365.963 where: short stacking energy: -141.084 Base-Backbone interact. energy: -0.021 local terms energy: -158.907384 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -515.128416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.128416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.128416 (E_RNA) where: Base-Base interactions energy: -364.126 where: short stacking energy: -132.577 Base-Backbone interact. energy: -0.016 local terms energy: -150.985611 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -489.063504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.063504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.063504 (E_RNA) where: Base-Base interactions energy: -356.906 where: short stacking energy: -134.096 Base-Backbone interact. energy: -1.529 local terms energy: -134.533344 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -509.472381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.472381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.472381 (E_RNA) where: Base-Base interactions energy: -373.579 where: short stacking energy: -142.053 Base-Backbone interact. energy: -0.003 local terms energy: -135.889986 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -47.148 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: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -355.256993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.256993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.256993 (E_RNA) where: Base-Base interactions energy: -233.567 where: short stacking energy: -91.784 Base-Backbone interact. energy: -0.155 local terms energy: -121.777979 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -570.794021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.794021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794021 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.576 local terms energy: -172.378129 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -51.363 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: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -554.502722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.502722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.502722 (E_RNA) where: Base-Base interactions energy: -390.920 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.003 local terms energy: -163.579414 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -554.565800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.565800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.565800 (E_RNA) where: Base-Base interactions energy: -393.874 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.001 local terms energy: -160.691062 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -47.494 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: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -545.795440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.795440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.795440 (E_RNA) where: Base-Base interactions energy: -392.153 where: short stacking energy: -147.776 Base-Backbone interact. energy: -0.012 local terms energy: -153.630056 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -45.834 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: 440 Temperature: 1.100000 Total energy: -542.751789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.751789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.751789 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.013 local terms energy: -153.591560 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -529.504050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.504050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.504050 (E_RNA) where: Base-Base interactions energy: -373.831 where: short stacking energy: -145.811 Base-Backbone interact. energy: 0.445 local terms energy: -156.538951 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -512.512307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.512307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.512307 (E_RNA) where: Base-Base interactions energy: -374.791 where: short stacking energy: -140.156 Base-Backbone interact. energy: -0.003 local terms energy: -137.717584 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -46.585 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: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -516.582614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.582614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.582614 (E_RNA) where: Base-Base interactions energy: -374.567 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.003 local terms energy: -142.011760 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -46.915 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: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -505.530450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.530450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.530450 (E_RNA) where: Base-Base interactions energy: -366.203 where: short stacking energy: -144.098 Base-Backbone interact. energy: -0.586 local terms energy: -138.741786 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -44.611 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: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -412.662081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.662081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.662081 (E_RNA) where: Base-Base interactions energy: -294.340 where: short stacking energy: -108.945 Base-Backbone interact. energy: -0.992 local terms energy: -118.804737 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -566.138920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.138920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.138920 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.196 local terms energy: -158.562168 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -549.082584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.082584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.082584 (E_RNA) where: Base-Base interactions energy: -391.210 where: short stacking energy: -150.346 Base-Backbone interact. energy: -0.044 local terms energy: -157.828665 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -550.441083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.441083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.441083 (E_RNA) where: Base-Base interactions energy: -398.472 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.001 local terms energy: -152.912683 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -538.435996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.435996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.435996 (E_RNA) where: Base-Base interactions energy: -383.377 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.273 local terms energy: -155.432826 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -537.274525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.274525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.274525 (E_RNA) where: Base-Base interactions energy: -385.709 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.002 local terms energy: -151.563617 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -47.902 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: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -521.156195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.156195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.156195 (E_RNA) where: Base-Base interactions energy: -384.155 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.002 local terms energy: -136.999111 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -48.045 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: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -526.782896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.782896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.782896 (E_RNA) where: Base-Base interactions energy: -380.722 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.322 local terms energy: -147.393795 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -47.619 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: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -501.574019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.574019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.574019 (E_RNA) where: Base-Base interactions energy: -350.897 where: short stacking energy: -133.103 Base-Backbone interact. energy: -0.002 local terms energy: -150.674963 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -44.441 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: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -503.654650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.654650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.654650 (E_RNA) where: Base-Base interactions energy: -375.852 where: short stacking energy: -145.218 Base-Backbone interact. energy: 0.216 local terms energy: -128.018792 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -42.649 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: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -370.303112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.303112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.303112 (E_RNA) where: Base-Base interactions energy: -263.823 where: short stacking energy: -102.275 Base-Backbone interact. energy: -0.499 local terms energy: -105.981656 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -19.365 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: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -565.624526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.624526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624526 (E_RNA) where: Base-Base interactions energy: -401.330 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.004 local terms energy: -164.290753 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -564.256888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.256888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256888 (E_RNA) where: Base-Base interactions energy: -399.941 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.365 local terms energy: -163.951047 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.781 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -552.574159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.574159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.574159 (E_RNA) where: Base-Base interactions energy: -395.192 where: short stacking energy: -152.176 Base-Backbone interact. energy: -0.242 local terms energy: -157.139937 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -47.639 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: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -533.271933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.271933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.271933 (E_RNA) where: Base-Base interactions energy: -383.172 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.094 local terms energy: -150.005784 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -532.135339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.135339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.135339 (E_RNA) where: Base-Base interactions energy: -387.651 where: short stacking energy: -143.799 Base-Backbone interact. energy: -0.069 local terms energy: -144.414956 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -43.344 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: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -528.379667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.379667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.379667 (E_RNA) where: Base-Base interactions energy: -377.912 where: short stacking energy: -149.449 Base-Backbone interact. energy: -0.094 local terms energy: -150.373084 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -45.624 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: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -518.155625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.155625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.155625 (E_RNA) where: Base-Base interactions energy: -372.936 where: short stacking energy: -144.569 Base-Backbone interact. energy: -0.046 local terms energy: -145.173330 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -44.918 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: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -504.872402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.872402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.872402 (E_RNA) where: Base-Base interactions energy: -373.045 where: short stacking energy: -137.047 Base-Backbone interact. energy: -0.418 local terms energy: -132.298459 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -487.320206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.320206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.320206 (E_RNA) where: Base-Base interactions energy: -340.356 where: short stacking energy: -127.065 Base-Backbone interact. energy: -0.200 local terms energy: -146.763701 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -43.141 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: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -357.168545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.168545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.168545 (E_RNA) where: Base-Base interactions energy: -241.141 where: short stacking energy: -94.085 Base-Backbone interact. energy: -1.357 local terms energy: -114.670390 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -24.962 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: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -579.229766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.229766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229766 (E_RNA) where: Base-Base interactions energy: -412.211 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.014 local terms energy: -167.815260 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -557.956364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.956364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.956364 (E_RNA) where: Base-Base interactions energy: -400.683 where: short stacking energy: -155.656 Base-Backbone interact. energy: -0.428 local terms energy: -156.845921 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -48.535 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: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -552.542540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.542540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.542540 (E_RNA) where: Base-Base interactions energy: -395.942 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.613 local terms energy: -155.986616 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -543.685810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.685810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.685810 (E_RNA) where: Base-Base interactions energy: -389.396 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.013 local terms energy: -155.150301 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -527.094466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.094466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.094466 (E_RNA) where: Base-Base interactions energy: -382.967 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.287 local terms energy: -143.840990 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -525.724060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.724060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.724060 (E_RNA) where: Base-Base interactions energy: -381.764 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.003 local terms energy: -146.964520 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -523.212605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.212605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.212605 (E_RNA) where: Base-Base interactions energy: -375.522 where: short stacking energy: -142.616 Base-Backbone interact. energy: -0.651 local terms energy: -147.038804 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -45.607 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: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -504.222997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.222997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.222997 (E_RNA) where: Base-Base interactions energy: -364.184 where: short stacking energy: -137.064 Base-Backbone interact. energy: -1.010 local terms energy: -139.028903 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -44.061 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: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -475.309645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.309645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.309645 (E_RNA) where: Base-Base interactions energy: -352.879 where: short stacking energy: -139.572 Base-Backbone interact. energy: -0.005 local terms energy: -122.425548 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -40.777 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: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -354.584318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.584318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.584318 (E_RNA) where: Base-Base interactions energy: -247.811 where: short stacking energy: -103.943 Base-Backbone interact. energy: 0.740 local terms energy: -107.513376 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -25.944 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: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -561.780692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.780692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.780692 (E_RNA) where: Base-Base interactions energy: -398.510 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.001 local terms energy: -163.270329 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -46.300 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: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -551.631996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.631996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.631996 (E_RNA) where: Base-Base interactions energy: -384.749 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.003 local terms energy: -166.879482 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -47.844 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: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -557.647421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.647421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.647421 (E_RNA) where: Base-Base interactions energy: -401.601 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.002 local terms energy: -156.044970 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.633 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: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -536.536042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.536042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.536042 (E_RNA) where: Base-Base interactions energy: -391.907 where: short stacking energy: -145.065 Base-Backbone interact. energy: -0.944 local terms energy: -143.685101 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -44.107 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: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -543.965718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965718 (E_RNA) where: Base-Base interactions energy: -394.242 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.030 local terms energy: -151.780255 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -46.779 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: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -526.038931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.038931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.038931 (E_RNA) where: Base-Base interactions energy: -376.348 where: short stacking energy: -148.421 Base-Backbone interact. energy: -0.062 local terms energy: -149.961704 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -515.533941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.533941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.533941 (E_RNA) where: Base-Base interactions energy: -372.031 where: short stacking energy: -142.818 Base-Backbone interact. energy: -0.046 local terms energy: -143.573812 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -529.410907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.410907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.410907 (E_RNA) where: Base-Base interactions energy: -375.107 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.028 local terms energy: -154.275353 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -47.615 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: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -506.661515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.661515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.661515 (E_RNA) where: Base-Base interactions energy: -364.024 where: short stacking energy: -137.862 Base-Backbone interact. energy: -0.357 local terms energy: -142.280776 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -42.360 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: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -360.552846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.552846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.552846 (E_RNA) where: Base-Base interactions energy: -246.463 where: short stacking energy: -104.081 Base-Backbone interact. energy: 1.013 local terms energy: -117.850642 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.748 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -567.618348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.618348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618348 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.283 local terms energy: -167.733525 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -560.039077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.039077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039077 (E_RNA) where: Base-Base interactions energy: -399.604 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.002 local terms energy: -160.432718 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -539.422288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.422288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.422288 (E_RNA) where: Base-Base interactions energy: -393.071 where: short stacking energy: -147.633 Base-Backbone interact. energy: -0.018 local terms energy: -148.496150 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -545.047123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.047123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.047123 (E_RNA) where: Base-Base interactions energy: -385.210 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.145 local terms energy: -159.692105 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -520.700017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.700017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.700017 (E_RNA) where: Base-Base interactions energy: -371.586 where: short stacking energy: -141.958 Base-Backbone interact. energy: -0.007 local terms energy: -149.106451 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -44.399 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: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -514.423321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.423321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.423321 (E_RNA) where: Base-Base interactions energy: -369.989 where: short stacking energy: -145.085 Base-Backbone interact. energy: -0.134 local terms energy: -144.299695 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -41.800 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: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -511.949238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.949238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.949238 (E_RNA) where: Base-Base interactions energy: -365.536 where: short stacking energy: -135.898 Base-Backbone interact. energy: -0.011 local terms energy: -146.402613 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -39.821 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: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -520.538480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.538480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.538480 (E_RNA) where: Base-Base interactions energy: -371.799 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.090 local terms energy: -148.649280 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -46.843 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: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -456.368993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.368993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.368993 (E_RNA) where: Base-Base interactions energy: -327.713 where: short stacking energy: -128.319 Base-Backbone interact. energy: -0.183 local terms energy: -128.473127 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -36.141 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: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -347.141133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.141133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.141133 (E_RNA) where: Base-Base interactions energy: -237.981 where: short stacking energy: -96.199 Base-Backbone interact. energy: 0.872 local terms energy: -110.032367 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -27.543 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: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -561.751317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.751317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.751317 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.000 local terms energy: -161.640920 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -45.835 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: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -559.466630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.466630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.466630 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.299 local terms energy: -159.633832 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -543.759673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.759673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.759673 (E_RNA) where: Base-Base interactions energy: -393.609 where: short stacking energy: -151.569 Base-Backbone interact. energy: -0.007 local terms energy: -150.143177 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -541.288482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.288482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.288482 (E_RNA) where: Base-Base interactions energy: -387.299 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.001 local terms energy: -153.988557 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -48.209 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: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -525.630926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.630926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.630926 (E_RNA) where: Base-Base interactions energy: -385.915 where: short stacking energy: -141.880 Base-Backbone interact. energy: -0.339 local terms energy: -139.559600 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -514.395378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.395378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.395378 (E_RNA) where: Base-Base interactions energy: -374.821 where: short stacking energy: -147.461 Base-Backbone interact. energy: -0.070 local terms energy: -139.504169 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -41.807 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: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -512.416579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.416579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.416579 (E_RNA) where: Base-Base interactions energy: -368.694 where: short stacking energy: -144.130 Base-Backbone interact. energy: -0.074 local terms energy: -143.649079 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -43.773 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -502.954237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.954237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.954237 (E_RNA) where: Base-Base interactions energy: -364.393 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.516 local terms energy: -138.045299 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -43.672 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -467.956041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.956041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.956041 (E_RNA) where: Base-Base interactions energy: -339.674 where: short stacking energy: -130.746 Base-Backbone interact. energy: 0.255 local terms energy: -130.001140 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -342.016521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.016521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.016521 (E_RNA) where: Base-Base interactions energy: -242.502 where: short stacking energy: -97.854 Base-Backbone interact. energy: -0.307 local terms energy: -99.207120 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -555.200468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.200468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200468 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.027 local terms energy: -160.751257 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -545.677810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.677810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.677810 (E_RNA) where: Base-Base interactions energy: -392.800 where: short stacking energy: -152.297 Base-Backbone interact. energy: -0.011 local terms energy: -152.866306 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -48.457 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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -550.775148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.775148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.775148 (E_RNA) where: Base-Base interactions energy: -396.427 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.003 local terms energy: -154.345569 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -545.282786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.282786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.282786 (E_RNA) where: Base-Base interactions energy: -390.264 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.204 local terms energy: -154.814474 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -534.965183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.965183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.965183 (E_RNA) where: Base-Base interactions energy: -388.336 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.001 local terms energy: -148.178327 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -539.971267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.971267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.971267 (E_RNA) where: Base-Base interactions energy: -394.915 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.001 local terms energy: -145.055228 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -45.807 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -508.257681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.257681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.257681 (E_RNA) where: Base-Base interactions energy: -369.644 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.662 local terms energy: -138.565066 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -501.645433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.645433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.645433 (E_RNA) where: Base-Base interactions energy: -360.774 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.165 local terms energy: -140.706047 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -42.956 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: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -500.363683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.363683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.363683 (E_RNA) where: Base-Base interactions energy: -357.430 where: short stacking energy: -131.159 Base-Backbone interact. energy: -0.002 local terms energy: -142.931636 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -44.231 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: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -357.405900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.405900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.405900 (E_RNA) where: Base-Base interactions energy: -229.790 where: short stacking energy: -93.507 Base-Backbone interact. energy: 0.283 local terms energy: -127.899290 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -24.190 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: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -553.348960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.348960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.348960 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.592 local terms energy: -158.400419 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -554.818976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.818976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.818976 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.001 local terms energy: -159.259979 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -559.352904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.352904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352904 (E_RNA) where: Base-Base interactions energy: -397.435 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.002 local terms energy: -162.017686 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -548.838201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.838201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.838201 (E_RNA) where: Base-Base interactions energy: -391.829 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.003 local terms energy: -157.005487 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -46.845 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: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -539.165961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.165961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.165961 (E_RNA) where: Base-Base interactions energy: -389.708 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.009 local terms energy: -150.416758 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -517.838875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.838875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.838875 (E_RNA) where: Base-Base interactions energy: -370.178 where: short stacking energy: -137.382 Base-Backbone interact. energy: -0.131 local terms energy: -147.872162 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -503.381377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.381377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.381377 (E_RNA) where: Base-Base interactions energy: -367.715 where: short stacking energy: -135.079 Base-Backbone interact. energy: -0.003 local terms energy: -135.662800 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -42.513 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: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -515.275627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.275627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.275627 (E_RNA) where: Base-Base interactions energy: -362.605 where: short stacking energy: -137.790 Base-Backbone interact. energy: -0.372 local terms energy: -152.421811 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -492.837626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.837626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.837626 (E_RNA) where: Base-Base interactions energy: -354.998 where: short stacking energy: -135.991 Base-Backbone interact. energy: -0.002 local terms energy: -137.837813 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -44.450 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: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -369.313484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.313484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.313484 (E_RNA) where: Base-Base interactions energy: -247.102 where: short stacking energy: -101.044 Base-Backbone interact. energy: -0.283 local terms energy: -122.498541 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -560.066548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.066548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066548 (E_RNA) where: Base-Base interactions energy: -404.754 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.001 local terms energy: -155.311692 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -44.113 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: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -554.471529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.471529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.471529 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.018 local terms energy: -154.880494 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -552.821780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.821780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.821780 (E_RNA) where: Base-Base interactions energy: -403.220 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.102 local terms energy: -149.500017 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -49.934 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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -551.455447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.455447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.455447 (E_RNA) where: Base-Base interactions energy: -396.132 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.007 local terms energy: -155.900070 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -537.105404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.105404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.105404 (E_RNA) where: Base-Base interactions energy: -390.113 where: short stacking energy: -149.356 Base-Backbone interact. energy: -0.676 local terms energy: -146.316326 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -45.568 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: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -529.101222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.101222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.101222 (E_RNA) where: Base-Base interactions energy: -375.380 where: short stacking energy: -146.798 Base-Backbone interact. energy: -0.125 local terms energy: -153.596108 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -46.934 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: 449 Temperature: 1.200000 Total energy: -526.175200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.175200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.175200 (E_RNA) where: Base-Base interactions energy: -380.177 where: short stacking energy: -150.003 Base-Backbone interact. energy: 0.969 local terms energy: -146.967108 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -509.653868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.653868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.653868 (E_RNA) where: Base-Base interactions energy: -369.873 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.261 local terms energy: -139.520696 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -45.486 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: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -487.483884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.483884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.483884 (E_RNA) where: Base-Base interactions energy: -345.167 where: short stacking energy: -131.667 Base-Backbone interact. energy: -0.030 local terms energy: -144.661851 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -352.240342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.240342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.240342 (E_RNA) where: Base-Base interactions energy: -241.401 where: short stacking energy: -100.265 Base-Backbone interact. energy: -0.039 local terms energy: -111.004863 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -553.845605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.845605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.845605 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.753 local terms energy: -154.745474 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -46.904 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: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -565.646469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.646469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.646469 (E_RNA) where: Base-Base interactions energy: -402.080 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.001 local terms energy: -163.568562 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -552.778953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.778953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.778953 (E_RNA) where: Base-Base interactions energy: -397.634 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.202 local terms energy: -156.192193 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -548.861558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.861558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.861558 (E_RNA) where: Base-Base interactions energy: -395.176 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.276 local terms energy: -153.820167 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -518.925700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.925700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.925700 (E_RNA) where: Base-Base interactions energy: -377.434 where: short stacking energy: -141.454 Base-Backbone interact. energy: -0.083 local terms energy: -141.409005 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -523.709552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.709552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.709552 (E_RNA) where: Base-Base interactions energy: -386.386 where: short stacking energy: -149.045 Base-Backbone interact. energy: -0.092 local terms energy: -137.231545 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -524.780223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.780223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.780223 (E_RNA) where: Base-Base interactions energy: -372.996 where: short stacking energy: -147.689 Base-Backbone interact. energy: -0.024 local terms energy: -151.760407 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -474.326793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.326793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.326793 (E_RNA) where: Base-Base interactions energy: -344.625 where: short stacking energy: -131.539 Base-Backbone interact. energy: -0.045 local terms energy: -129.916331 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -499.147988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.147988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.147988 (E_RNA) where: Base-Base interactions energy: -355.525 where: short stacking energy: -132.590 Base-Backbone interact. energy: -0.938 local terms energy: -142.685375 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -44.171 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: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -360.193314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.193314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.193314 (E_RNA) where: Base-Base interactions energy: -237.999 where: short stacking energy: -92.380 Base-Backbone interact. energy: 0.771 local terms energy: -122.966144 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -21.929 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: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -555.447235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.447235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.447235 (E_RNA) where: Base-Base interactions energy: -396.601 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.829 local terms energy: -158.017624 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -46.951 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: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -545.142194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.142194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.142194 (E_RNA) where: Base-Base interactions energy: -401.733 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.003 local terms energy: -143.445134 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -558.006960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.006960 (E_RNA) where: Base-Base interactions energy: -403.640 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.002 local terms energy: -154.364798 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -48.115 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: 451 Temperature: 1.050000 Total energy: -534.649787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.649787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.649787 (E_RNA) where: Base-Base interactions energy: -384.267 where: short stacking energy: -147.215 Base-Backbone interact. energy: -0.214 local terms energy: -151.483640 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -531.658223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.658223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.658223 (E_RNA) where: Base-Base interactions energy: -382.135 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.004 local terms energy: -149.519127 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -42.349 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: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -521.560765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.560765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.560765 (E_RNA) where: Base-Base interactions energy: -376.733 where: short stacking energy: -147.016 Base-Backbone interact. energy: -0.427 local terms energy: -144.653497 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -511.872911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.872911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.872911 (E_RNA) where: Base-Base interactions energy: -379.753 where: short stacking energy: -147.966 Base-Backbone interact. energy: -0.064 local terms energy: -132.055595 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -44.121 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: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -506.528504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.528504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.528504 (E_RNA) where: Base-Base interactions energy: -364.374 where: short stacking energy: -139.080 Base-Backbone interact. energy: -0.015 local terms energy: -142.139310 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -44.293 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: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -488.204180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.204180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.204180 (E_RNA) where: Base-Base interactions energy: -371.926 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.015 local terms energy: -116.263889 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -44.684 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: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -345.021323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.021323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.021323 (E_RNA) where: Base-Base interactions energy: -238.902 where: short stacking energy: -96.262 Base-Backbone interact. energy: 1.823 local terms energy: -107.942132 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -19.641 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: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -559.942683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.942683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.942683 (E_RNA) where: Base-Base interactions energy: -403.505 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.001 local terms energy: -156.437546 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -48.355 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: 452 Temperature: 0.950000 Total energy: -554.271023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.271023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.271023 (E_RNA) where: Base-Base interactions energy: -401.661 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.001 local terms energy: -152.608637 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -540.991852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.991852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.991852 (E_RNA) where: Base-Base interactions energy: -384.864 where: short stacking energy: -149.373 Base-Backbone interact. energy: -0.218 local terms energy: -156.265317 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -548.100924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.100924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.100924 (E_RNA) where: Base-Base interactions energy: -395.318 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.285 local terms energy: -152.497663 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -517.208472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.208472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.208472 (E_RNA) where: Base-Base interactions energy: -377.602 where: short stacking energy: -151.634 Base-Backbone interact. energy: -0.007 local terms energy: -139.599920 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -47.647 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -523.290940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.290940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.290940 (E_RNA) where: Base-Base interactions energy: -380.396 where: short stacking energy: -143.107 Base-Backbone interact. energy: -0.143 local terms energy: -143.424822 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -514.352786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.352786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.352786 (E_RNA) where: Base-Base interactions energy: -367.246 where: short stacking energy: -145.592 Base-Backbone interact. energy: -0.019 local terms energy: -147.087964 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -44.482 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -517.730970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.730970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.730970 (E_RNA) where: Base-Base interactions energy: -380.193 where: short stacking energy: -147.044 Base-Backbone interact. energy: -0.069 local terms energy: -137.469118 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -42.700 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -361.657116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.657116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.657116 (E_RNA) where: Base-Base interactions energy: -239.220 where: short stacking energy: -102.338 Base-Backbone interact. energy: -0.502 local terms energy: -121.935287 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -24.316 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: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -472.197685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.197685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.197685 (E_RNA) where: Base-Base interactions energy: -336.722 where: short stacking energy: -135.261 Base-Backbone interact. energy: -0.112 local terms energy: -135.364321 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -557.036395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.036395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.036395 (E_RNA) where: Base-Base interactions energy: -398.777 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.240 local terms energy: -158.019420 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -45.723 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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -552.153058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.153058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.153058 (E_RNA) where: Base-Base interactions energy: -388.387 where: short stacking energy: -153.094 Base-Backbone interact. energy: -0.615 local terms energy: -163.410334 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -545.349376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.349376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.349376 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.010 local terms energy: -144.706318 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -45.273 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: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -546.603855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.603855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.603855 (E_RNA) where: Base-Base interactions energy: -393.075 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.009 local terms energy: -153.519817 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -505.248402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.248402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.248402 (E_RNA) where: Base-Base interactions energy: -367.613 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.490 local terms energy: -137.145816 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -44.995 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: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -510.319010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.319010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.319010 (E_RNA) where: Base-Base interactions energy: -371.605 where: short stacking energy: -139.095 Base-Backbone interact. energy: 0.043 local terms energy: -138.756094 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -40.618 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: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -486.590731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.590731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.590731 (E_RNA) where: Base-Base interactions energy: -344.320 where: short stacking energy: -125.119 Base-Backbone interact. energy: -0.001 local terms energy: -142.269528 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -494.278104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.278104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.278104 (E_RNA) where: Base-Base interactions energy: -368.420 where: short stacking energy: -131.945 Base-Backbone interact. energy: -0.458 local terms energy: -125.400068 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -41.784 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: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -361.844434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.844434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.844434 (E_RNA) where: Base-Base interactions energy: -247.832 where: short stacking energy: -98.133 Base-Backbone interact. energy: -0.428 local terms energy: -113.584686 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -23.217 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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -463.754133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.754133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.754133 (E_RNA) where: Base-Base interactions energy: -338.782 where: short stacking energy: -117.282 Base-Backbone interact. energy: -0.021 local terms energy: -124.950921 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -557.016326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.016326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.016326 (E_RNA) where: Base-Base interactions energy: -399.529 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.349 local terms energy: -157.139176 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -44.346 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: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -554.035599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.035599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.035599 (E_RNA) where: Base-Base interactions energy: -398.284 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.002 local terms energy: -155.749769 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -46.916 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: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -551.382269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.382269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.382269 (E_RNA) where: Base-Base interactions energy: -394.069 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.269 local terms energy: -157.043883 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -538.117562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.117562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.117562 (E_RNA) where: Base-Base interactions energy: -378.959 where: short stacking energy: -142.498 Base-Backbone interact. energy: -0.001 local terms energy: -159.158400 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -46.431 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: 454 Temperature: 1.100000 Total energy: -492.794009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.794009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.794009 (E_RNA) where: Base-Base interactions energy: -351.583 where: short stacking energy: -141.457 Base-Backbone interact. energy: -0.065 local terms energy: -141.146588 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -44.380 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: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -494.236548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.236548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.236548 (E_RNA) where: Base-Base interactions energy: -361.760 where: short stacking energy: -131.774 Base-Backbone interact. energy: -0.003 local terms energy: -132.524427 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -470.810429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.810429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.810429 (E_RNA) where: Base-Base interactions energy: -352.691 where: short stacking energy: -134.999 Base-Backbone interact. energy: -0.185 local terms energy: -117.934674 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -501.907092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.907092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.907092 (E_RNA) where: Base-Base interactions energy: -369.941 where: short stacking energy: -136.382 Base-Backbone interact. energy: -0.027 local terms energy: -131.938467 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -43.275 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: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -478.495839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.495839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.495839 (E_RNA) where: Base-Base interactions energy: -348.119 where: short stacking energy: -135.535 Base-Backbone interact. energy: 0.338 local terms energy: -130.714177 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -348.336139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.336139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.336139 (E_RNA) where: Base-Base interactions energy: -249.425 where: short stacking energy: -87.977 Base-Backbone interact. energy: -0.977 local terms energy: -101.277044 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -10.272 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: 3.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -554.182540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.182540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.182540 (E_RNA) where: Base-Base interactions energy: -394.131 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.080 local terms energy: -159.971622 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -554.532254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.532254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.532254 (E_RNA) where: Base-Base interactions energy: -393.325 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.004 local terms energy: -161.203619 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -45.289 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: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -554.752795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.752795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.752795 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -158.508 Base-Backbone interact. energy: 0.997 local terms energy: -156.444860 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -48.968 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: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -545.010955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.010955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.010955 (E_RNA) where: Base-Base interactions energy: -394.006 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.045 local terms energy: -150.960252 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -513.235867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.235867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.235867 (E_RNA) where: Base-Base interactions energy: -382.713 where: short stacking energy: -143.166 Base-Backbone interact. energy: -0.210 local terms energy: -130.312956 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -492.622157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.622157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.622157 (E_RNA) where: Base-Base interactions energy: -367.676 where: short stacking energy: -141.285 Base-Backbone interact. energy: -0.338 local terms energy: -124.608591 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -39.403 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: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -509.188440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.188440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.188440 (E_RNA) where: Base-Base interactions energy: -371.715 where: short stacking energy: -132.434 Base-Backbone interact. energy: 0.211 local terms energy: -137.684759 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -43.413 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: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -410.932282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.932282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.932282 (E_RNA) where: Base-Base interactions energy: -301.957 where: short stacking energy: -123.641 Base-Backbone interact. energy: -0.106 local terms energy: -108.869042 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -35.093 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: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -493.918421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.918421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.918421 (E_RNA) where: Base-Base interactions energy: -362.128 where: short stacking energy: -138.400 Base-Backbone interact. energy: -0.015 local terms energy: -131.875609 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -340.810213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.810213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.810213 (E_RNA) where: Base-Base interactions energy: -231.313 where: short stacking energy: -98.391 Base-Backbone interact. energy: -0.573 local terms energy: -109.695775 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -564.451287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.451287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.451287 (E_RNA) where: Base-Base interactions energy: -400.474 where: short stacking energy: -161.722 Base-Backbone interact. energy: -1.311 local terms energy: -163.124384 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -545.434074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.434074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.434074 (E_RNA) where: Base-Base interactions energy: -394.609 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.002 local terms energy: -150.823535 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -45.311 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: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -552.427056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.427056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.427056 (E_RNA) where: Base-Base interactions energy: -391.602 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.854 local terms energy: -159.971135 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -50.081 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: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -537.190047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.190047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.190047 (E_RNA) where: Base-Base interactions energy: -392.294 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.052 local terms energy: -144.844613 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -44.509 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: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -521.432438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.432438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.432438 (E_RNA) where: Base-Base interactions energy: -376.432 where: short stacking energy: -142.441 Base-Backbone interact. energy: -0.013 local terms energy: -144.987697 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -45.027 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: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -504.263601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.263601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.263601 (E_RNA) where: Base-Base interactions energy: -364.049 where: short stacking energy: -142.517 Base-Backbone interact. energy: -0.001 local terms energy: -140.968008 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -497.995466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.995466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.995466 (E_RNA) where: Base-Base interactions energy: -365.390 where: short stacking energy: -141.886 Base-Backbone interact. energy: -0.035 local terms energy: -135.198234 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -393.063434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.063434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.063434 (E_RNA) where: Base-Base interactions energy: -280.155 where: short stacking energy: -112.512 Base-Backbone interact. energy: -0.737 local terms energy: -112.171259 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -16.029 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: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -472.882060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.882060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.882060 (E_RNA) where: Base-Base interactions energy: -343.199 where: short stacking energy: -136.404 Base-Backbone interact. energy: 1.177 local terms energy: -130.860430 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -47.281 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: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -251.345193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.345193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.345193 (E_RNA) where: Base-Base interactions energy: -166.317 where: short stacking energy: -61.492 Base-Backbone interact. energy: -1.751 local terms energy: -84.112550 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -559.225478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.225478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.225478 (E_RNA) where: Base-Base interactions energy: -389.267 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.001 local terms energy: -169.957136 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -45.738 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: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -552.442323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.442323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.442323 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.307 local terms energy: -152.115407 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -556.820723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.820723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.820723 (E_RNA) where: Base-Base interactions energy: -404.703 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.004 local terms energy: -152.113879 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -47.918 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: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -533.249572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.249572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.249572 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -147.661 Base-Backbone interact. energy: -0.546 local terms energy: -144.473036 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -543.972404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.972404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.972404 (E_RNA) where: Base-Base interactions energy: -385.040 where: short stacking energy: -149.778 Base-Backbone interact. energy: -0.009 local terms energy: -158.923100 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -46.409 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: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -518.347296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.347296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.347296 (E_RNA) where: Base-Base interactions energy: -376.040 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.159 local terms energy: -142.210036 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -493.438049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.438049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.438049 (E_RNA) where: Base-Base interactions energy: -348.161 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.045 local terms energy: -145.231955 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -42.700 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: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -433.040754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.040754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.040754 (E_RNA) where: Base-Base interactions energy: -309.131 where: short stacking energy: -114.762 Base-Backbone interact. energy: 0.912 local terms energy: -124.821674 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -33.801 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: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -455.113089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.113089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.113089 (E_RNA) where: Base-Base interactions energy: -327.810 where: short stacking energy: -124.415 Base-Backbone interact. energy: -0.742 local terms energy: -126.560942 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -36.108 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: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -233.320618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.320618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.320618 (E_RNA) where: Base-Base interactions energy: -140.476 where: short stacking energy: -59.954 Base-Backbone interact. energy: -0.621 local terms energy: -92.223447 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -5.051 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: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -555.771106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.771106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.771106 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.075 local terms energy: -160.549988 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -554.593019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.593019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.593019 (E_RNA) where: Base-Base interactions energy: -395.059 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.015 local terms energy: -159.518700 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -550.184347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.184347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.184347 (E_RNA) where: Base-Base interactions energy: -394.849 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.035 local terms energy: -155.300392 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.468 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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -544.353545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.353545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.353545 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -149.823 Base-Backbone interact. energy: -0.116 local terms energy: -148.829170 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -44.206 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: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -523.715462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.715462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.715462 (E_RNA) where: Base-Base interactions energy: -379.956 where: short stacking energy: -146.188 Base-Backbone interact. energy: -0.388 local terms energy: -143.372020 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -522.648084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.648084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.648084 (E_RNA) where: Base-Base interactions energy: -382.363 where: short stacking energy: -147.581 Base-Backbone interact. energy: 1.775 local terms energy: -142.161951 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -509.239029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.239029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.239029 (E_RNA) where: Base-Base interactions energy: -374.171 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.038 local terms energy: -135.030344 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -44.437 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: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -422.850942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.850942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.850942 (E_RNA) where: Base-Base interactions energy: -308.280 where: short stacking energy: -117.153 Base-Backbone interact. energy: -0.526 local terms energy: -114.044288 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -30.509 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: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -465.001340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.001340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.001340 (E_RNA) where: Base-Base interactions energy: -334.503 where: short stacking energy: -121.917 Base-Backbone interact. energy: -0.244 local terms energy: -131.834698 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -225.798693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.798693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.798693 (E_RNA) where: Base-Base interactions energy: -136.867 where: short stacking energy: -70.556 Base-Backbone interact. energy: 2.886 local terms energy: -91.818195 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -17.049 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: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -563.964672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.964672 (E_RNA) where: Base-Base interactions energy: -403.805 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.087 local terms energy: -160.073152 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -46.293 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: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -559.224627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.224627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.224627 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.001 local terms energy: -161.006896 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -541.900907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.900907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.900907 (E_RNA) where: Base-Base interactions energy: -396.329 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.015 local terms energy: -145.557061 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -517.824744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.824744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.824744 (E_RNA) where: Base-Base interactions energy: -384.782 where: short stacking energy: -145.878 Base-Backbone interact. energy: -0.015 local terms energy: -133.054191 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -534.917983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.917983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.917983 (E_RNA) where: Base-Base interactions energy: -376.961 where: short stacking energy: -145.249 Base-Backbone interact. energy: -0.002 local terms energy: -157.955441 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -506.751702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.751702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.751702 (E_RNA) where: Base-Base interactions energy: -359.552 where: short stacking energy: -138.562 Base-Backbone interact. energy: -0.138 local terms energy: -147.061930 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -524.548507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.548507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.548507 (E_RNA) where: Base-Base interactions energy: -377.966 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.011 local terms energy: -146.571967 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -43.725 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: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -472.412352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.412352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.412352 (E_RNA) where: Base-Base interactions energy: -343.222 where: short stacking energy: -133.733 Base-Backbone interact. energy: -0.051 local terms energy: -129.138898 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -429.464088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.464088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.464088 (E_RNA) where: Base-Base interactions energy: -311.671 where: short stacking energy: -128.355 Base-Backbone interact. energy: -0.155 local terms energy: -117.797042 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -240.809365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.809365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.809365 (E_RNA) where: Base-Base interactions energy: -133.878 where: short stacking energy: -53.030 Base-Backbone interact. energy: -0.197 local terms energy: -106.733619 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -10.246 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -561.134391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.134391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134391 (E_RNA) where: Base-Base interactions energy: -394.306 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.000 local terms energy: -166.828325 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -50.274 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: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -546.985365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.985365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.985365 (E_RNA) where: Base-Base interactions energy: -383.273 where: short stacking energy: -147.099 Base-Backbone interact. energy: -0.475 local terms energy: -163.236841 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -46.915 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: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -548.899463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.899463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.899463 (E_RNA) where: Base-Base interactions energy: -386.040 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.247 local terms energy: -162.612390 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -45.636 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: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -534.008466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.008466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.008466 (E_RNA) where: Base-Base interactions energy: -387.004 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.009 local terms energy: -146.994975 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -49.427 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: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -543.196302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.196302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.196302 (E_RNA) where: Base-Base interactions energy: -391.211 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.001 local terms energy: -151.985229 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -506.782153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.782153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.782153 (E_RNA) where: Base-Base interactions energy: -362.586 where: short stacking energy: -144.186 Base-Backbone interact. energy: -0.003 local terms energy: -144.867399 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -497.524521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.524521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.524521 (E_RNA) where: Base-Base interactions energy: -357.663 where: short stacking energy: -138.269 Base-Backbone interact. energy: -0.281 local terms energy: -139.956436 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -477.127134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.127134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.127134 (E_RNA) where: Base-Base interactions energy: -344.783 where: short stacking energy: -135.429 Base-Backbone interact. energy: -0.005 local terms energy: -132.608054 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -436.879636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.879636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.879636 (E_RNA) where: Base-Base interactions energy: -315.753 where: short stacking energy: -125.833 Base-Backbone interact. energy: -0.034 local terms energy: -123.301240 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -237.905101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.905101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.905101 (E_RNA) where: Base-Base interactions energy: -153.965 where: short stacking energy: -67.682 Base-Backbone interact. energy: 3.303 local terms energy: -88.605172 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -4.401 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: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -563.492644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.492644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.492644 (E_RNA) where: Base-Base interactions energy: -406.072 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.166 local terms energy: -162.822194 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -549.094668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.094668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.094668 (E_RNA) where: Base-Base interactions energy: -395.331 where: short stacking energy: -148.848 Base-Backbone interact. energy: -0.019 local terms energy: -154.336248 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -551.078931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.078931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.078931 (E_RNA) where: Base-Base interactions energy: -386.586 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.039 local terms energy: -164.453834 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -45.324 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: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -544.324529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.324529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.324529 (E_RNA) where: Base-Base interactions energy: -382.821 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.202 local terms energy: -161.301538 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -547.415774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.415774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.415774 (E_RNA) where: Base-Base interactions energy: -402.491 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.006 local terms energy: -144.918746 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -47.146 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: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -514.824557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.824557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.824557 (E_RNA) where: Base-Base interactions energy: -371.274 where: short stacking energy: -137.538 Base-Backbone interact. energy: -0.014 local terms energy: -143.536119 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -516.204368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.204368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.204368 (E_RNA) where: Base-Base interactions energy: -376.903 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.055 local terms energy: -139.246444 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -498.201023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.201023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.201023 (E_RNA) where: Base-Base interactions energy: -363.362 where: short stacking energy: -139.838 Base-Backbone interact. energy: -0.105 local terms energy: -134.733636 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -41.449 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: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -469.528267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.528267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.528267 (E_RNA) where: Base-Base interactions energy: -340.982 where: short stacking energy: -128.431 Base-Backbone interact. energy: -0.111 local terms energy: -128.435201 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -41.055 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: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -244.200768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.200768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.200768 (E_RNA) where: Base-Base interactions energy: -156.556 where: short stacking energy: -60.548 Base-Backbone interact. energy: 1.745 local terms energy: -89.389032 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -12.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -553.067161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.067161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.067161 (E_RNA) where: Base-Base interactions energy: -388.605 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.163 local terms energy: -164.299485 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -49.466 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: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -560.957957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.957957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.957957 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.042 local terms energy: -160.400173 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -545.716738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.716738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.716738 (E_RNA) where: Base-Base interactions energy: -384.141 where: short stacking energy: -156.393 Base-Backbone interact. energy: -0.004 local terms energy: -161.571437 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -46.685 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: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -546.809442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.809442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.809442 (E_RNA) where: Base-Base interactions energy: -391.849 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.001 local terms energy: -155.241104 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -529.266566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.266566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.266566 (E_RNA) where: Base-Base interactions energy: -380.420 where: short stacking energy: -143.595 Base-Backbone interact. energy: -0.011 local terms energy: -150.533619 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -526.963238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.963238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.963238 (E_RNA) where: Base-Base interactions energy: -373.921 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.016 local terms energy: -153.194557 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -503.326225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.326225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.326225 (E_RNA) where: Base-Base interactions energy: -364.567 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.012 local terms energy: -138.747849 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -44.770 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: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -504.831999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.831999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.831999 (E_RNA) where: Base-Base interactions energy: -365.279 where: short stacking energy: -137.514 Base-Backbone interact. energy: 2.715 local terms energy: -142.268369 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -44.045 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: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -442.842526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.842526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.842526 (E_RNA) where: Base-Base interactions energy: -326.089 where: short stacking energy: -118.588 Base-Backbone interact. energy: -0.550 local terms energy: -116.287618 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -10.950 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -269.286857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.286857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.286857 (E_RNA) where: Base-Base interactions energy: -166.643 where: short stacking energy: -67.031 Base-Backbone interact. energy: -0.491 local terms energy: -102.152888 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -566.072348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.072348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.072348 (E_RNA) where: Base-Base interactions energy: -400.037 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.004 local terms energy: -167.262381 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.364 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: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -547.707880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.707880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.707880 (E_RNA) where: Base-Base interactions energy: -397.844 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.291 local terms energy: -150.643238 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -45.466 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: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -543.536283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.536283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.536283 (E_RNA) where: Base-Base interactions energy: -386.780 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.002 local terms energy: -156.754569 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -45.292 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: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -541.891475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.891475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.891475 (E_RNA) where: Base-Base interactions energy: -386.842 where: short stacking energy: -146.725 Base-Backbone interact. energy: -0.485 local terms energy: -154.563984 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -533.411079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.411079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.411079 (E_RNA) where: Base-Base interactions energy: -380.675 where: short stacking energy: -142.887 Base-Backbone interact. energy: -0.010 local terms energy: -152.725718 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -513.493489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.493489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.493489 (E_RNA) where: Base-Base interactions energy: -363.804 where: short stacking energy: -142.689 Base-Backbone interact. energy: -0.008 local terms energy: -149.681530 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -498.793892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.793892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.793892 (E_RNA) where: Base-Base interactions energy: -353.492 where: short stacking energy: -140.025 Base-Backbone interact. energy: -0.106 local terms energy: -146.647485 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -47.736 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -509.689349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.689349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.689349 (E_RNA) where: Base-Base interactions energy: -369.115 where: short stacking energy: -140.868 Base-Backbone interact. energy: -0.013 local terms energy: -140.560934 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -45.878 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: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -450.952937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.952937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.952937 (E_RNA) where: Base-Base interactions energy: -320.221 where: short stacking energy: -117.349 Base-Backbone interact. energy: -0.552 local terms energy: -130.885481 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -261.600053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.600053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.600053 (E_RNA) where: Base-Base interactions energy: -174.961 where: short stacking energy: -65.951 Base-Backbone interact. energy: 4.212 local terms energy: -92.976266 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -565.380166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380166 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.468 local terms energy: -159.970822 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -559.151504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.151504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151504 (E_RNA) where: Base-Base interactions energy: -395.270 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.000 local terms energy: -163.881340 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -49.614 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: 464 Temperature: 1.000000 Total energy: -544.668526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.668526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.668526 (E_RNA) where: Base-Base interactions energy: -397.364 where: short stacking energy: -153.487 Base-Backbone interact. energy: 0.783 local terms energy: -148.528299 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -547.782138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.782138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.782138 (E_RNA) where: Base-Base interactions energy: -390.659 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.016 local terms energy: -157.210424 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -515.317392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.317392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.317392 (E_RNA) where: Base-Base interactions energy: -368.630 where: short stacking energy: -148.901 Base-Backbone interact. energy: -0.072 local terms energy: -146.615336 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -530.214160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.214160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.214160 (E_RNA) where: Base-Base interactions energy: -377.415 where: short stacking energy: -143.309 Base-Backbone interact. energy: 0.233 local terms energy: -153.169207 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -482.768721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.768721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.768721 (E_RNA) where: Base-Base interactions energy: -350.547 where: short stacking energy: -135.512 Base-Backbone interact. energy: 0.939 local terms energy: -133.161062 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -42.926 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: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -482.397048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.397048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.397048 (E_RNA) where: Base-Base interactions energy: -346.349 where: short stacking energy: -126.822 Base-Backbone interact. energy: -0.058 local terms energy: -135.989473 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -41.667 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: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -470.662727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.662727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.662727 (E_RNA) where: Base-Base interactions energy: -343.635 where: short stacking energy: -125.032 Base-Backbone interact. energy: 0.607 local terms energy: -128.267666 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -286.872051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.872051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.872051 (E_RNA) where: Base-Base interactions energy: -182.022 where: short stacking energy: -65.120 Base-Backbone interact. energy: -0.252 local terms energy: -104.598095 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -554.724385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.724385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.724385 (E_RNA) where: Base-Base interactions energy: -397.646 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.247 local terms energy: -156.831646 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -563.667942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.667942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.667942 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.298 local terms energy: -168.232042 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -548.575899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.575899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.575899 (E_RNA) where: Base-Base interactions energy: -391.362 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.000 local terms energy: -157.214014 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -48.135 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -533.643972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.643972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.643972 (E_RNA) where: Base-Base interactions energy: -389.661 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.003 local terms energy: -146.351924 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -540.745228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.745228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.745228 (E_RNA) where: Base-Base interactions energy: -391.456 where: short stacking energy: -148.045 Base-Backbone interact. energy: 0.225 local terms energy: -149.816356 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -542.641350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.641350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.641350 (E_RNA) where: Base-Base interactions energy: -390.518 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.000 local terms energy: -152.616219 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -518.430593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.430593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.430593 (E_RNA) where: Base-Base interactions energy: -368.751 where: short stacking energy: -142.130 Base-Backbone interact. energy: -0.102 local terms energy: -149.577992 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -46.466 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: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -505.318262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.318262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.318262 (E_RNA) where: Base-Base interactions energy: -356.095 where: short stacking energy: -137.551 Base-Backbone interact. energy: -0.006 local terms energy: -149.217773 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -42.870 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: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -488.858511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.858511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.858511 (E_RNA) where: Base-Base interactions energy: -346.206 where: short stacking energy: -126.094 Base-Backbone interact. energy: 0.140 local terms energy: -142.792389 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -42.557 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: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -260.330978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.330978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.330978 (E_RNA) where: Base-Base interactions energy: -159.114 where: short stacking energy: -70.914 Base-Backbone interact. energy: -0.233 local terms energy: -100.990495 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -9.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -570.173155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.173155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.173155 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.006 local terms energy: -153.280394 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -50.422 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: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -558.016218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.016218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.016218 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.003 local terms energy: -155.899734 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -552.914333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.914333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.914333 (E_RNA) where: Base-Base interactions energy: -401.134 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.016 local terms energy: -151.764260 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -47.108 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -541.688805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.688805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.688805 (E_RNA) where: Base-Base interactions energy: -389.782 where: short stacking energy: -150.407 Base-Backbone interact. energy: -0.260 local terms energy: -151.646508 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -46.734 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: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -524.740425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.740425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.740425 (E_RNA) where: Base-Base interactions energy: -375.981 where: short stacking energy: -145.477 Base-Backbone interact. energy: -0.136 local terms energy: -148.623710 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -45.010 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: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -532.522526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.522526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.522526 (E_RNA) where: Base-Base interactions energy: -385.179 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.037 local terms energy: -148.163134 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -498.400911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.400911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.400911 (E_RNA) where: Base-Base interactions energy: -357.707 where: short stacking energy: -133.696 Base-Backbone interact. energy: -0.242 local terms energy: -140.451409 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -44.245 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: 466 Temperature: 1.250000 Total energy: -527.258412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.258412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.258412 (E_RNA) where: Base-Base interactions energy: -383.538 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.254 local terms energy: -143.465897 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -44.518 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: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -499.542767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.542767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.542767 (E_RNA) where: Base-Base interactions energy: -359.388 where: short stacking energy: -137.556 Base-Backbone interact. energy: -0.019 local terms energy: -140.136307 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -278.058740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.058740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.058740 (E_RNA) where: Base-Base interactions energy: -170.718 where: short stacking energy: -75.627 Base-Backbone interact. energy: -0.388 local terms energy: -106.952196 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -15.858 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: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -566.874299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.874299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.874299 (E_RNA) where: Base-Base interactions energy: -407.823 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.000 local terms energy: -159.079615 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -563.692922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.692922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.692922 (E_RNA) where: Base-Base interactions energy: -399.670 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.396 local terms energy: -163.627266 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -48.134 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: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -546.220499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.220499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.220499 (E_RNA) where: Base-Base interactions energy: -391.689 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.727 local terms energy: -153.804236 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -533.321485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.321485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.321485 (E_RNA) where: Base-Base interactions energy: -385.291 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.811 local terms energy: -147.219315 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -536.048535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.048535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.048535 (E_RNA) where: Base-Base interactions energy: -376.183 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.006 local terms energy: -159.858947 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -521.286367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.286367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.286367 (E_RNA) where: Base-Base interactions energy: -371.501 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.080 local terms energy: -150.014671 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -515.210298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.210298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.210298 (E_RNA) where: Base-Base interactions energy: -365.166 where: short stacking energy: -138.255 Base-Backbone interact. energy: -0.134 local terms energy: -149.994783 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -515.531341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.531341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.531341 (E_RNA) where: Base-Base interactions energy: -373.392 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.014 local terms energy: -142.124661 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -46.457 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: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -506.605256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.605256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.605256 (E_RNA) where: Base-Base interactions energy: -360.314 where: short stacking energy: -136.931 Base-Backbone interact. energy: -0.261 local terms energy: -146.030460 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -40.902 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -236.923692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.923692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.923692 (E_RNA) where: Base-Base interactions energy: -147.432 where: short stacking energy: -59.856 Base-Backbone interact. energy: -1.004 local terms energy: -88.833511 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -567.981806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.981806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.981806 (E_RNA) where: Base-Base interactions energy: -405.378 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.003 local terms energy: -162.600860 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -558.358625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.358625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.358625 (E_RNA) where: Base-Base interactions energy: -393.796 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.003 local terms energy: -164.588114 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -541.853742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.853742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.853742 (E_RNA) where: Base-Base interactions energy: -387.993 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.177 local terms energy: -153.684528 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -45.809 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: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -540.931142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.931142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.931142 (E_RNA) where: Base-Base interactions energy: -392.555 where: short stacking energy: -151.025 Base-Backbone interact. energy: -0.001 local terms energy: -148.375026 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -45.451 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: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -535.529599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.529599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.529599 (E_RNA) where: Base-Base interactions energy: -384.066 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.041 local terms energy: -151.422194 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -48.467 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: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -507.446639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.446639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.446639 (E_RNA) where: Base-Base interactions energy: -371.633 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.013 local terms energy: -135.800434 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -39.656 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: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -525.669155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.669155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.669155 (E_RNA) where: Base-Base interactions energy: -380.175 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.001 local terms energy: -147.960671 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -516.140680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.140680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.140680 (E_RNA) where: Base-Base interactions energy: -363.281 where: short stacking energy: -140.083 Base-Backbone interact. energy: -0.004 local terms energy: -152.856154 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -44.971 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: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -485.458117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.458117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.458117 (E_RNA) where: Base-Base interactions energy: -355.785 where: short stacking energy: -132.474 Base-Backbone interact. energy: -0.469 local terms energy: -129.204171 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -40.024 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: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -255.293409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.293409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.293409 (E_RNA) where: Base-Base interactions energy: -165.131 where: short stacking energy: -72.199 Base-Backbone interact. energy: -0.662 local terms energy: -90.283735 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -15.873 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: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -563.519159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.519159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.519159 (E_RNA) where: Base-Base interactions energy: -405.392 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.001 local terms energy: -158.125873 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -50.425 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: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -563.017367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.017367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.017367 (E_RNA) where: Base-Base interactions energy: -408.449 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.041 local terms energy: -156.646034 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -551.985928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.985928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.985928 (E_RNA) where: Base-Base interactions energy: -393.435 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.290 local terms energy: -158.260935 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -554.191538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.191538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.191538 (E_RNA) where: Base-Base interactions energy: -403.867 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.001 local terms energy: -150.323675 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -46.022 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: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -531.683686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.683686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.683686 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -155.596 Base-Backbone interact. energy: -0.003 local terms energy: -143.241951 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -529.975970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.975970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.975970 (E_RNA) where: Base-Base interactions energy: -380.223 where: short stacking energy: -148.218 Base-Backbone interact. energy: -0.072 local terms energy: -150.261693 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -503.512049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.512049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.512049 (E_RNA) where: Base-Base interactions energy: -365.934 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.592 local terms energy: -136.985986 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -45.121 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: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -502.079292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.079292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.079292 (E_RNA) where: Base-Base interactions energy: -375.802 where: short stacking energy: -143.603 Base-Backbone interact. energy: -1.306 local terms energy: -124.971107 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -40.962 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: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -519.652712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.652712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.652712 (E_RNA) where: Base-Base interactions energy: -370.546 where: short stacking energy: -151.203 Base-Backbone interact. energy: 0.071 local terms energy: -149.176783 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.493 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: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -346.214318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.214318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.214318 (E_RNA) where: Base-Base interactions energy: -233.513 where: short stacking energy: -92.092 Base-Backbone interact. energy: -0.127 local terms energy: -112.574092 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -568.543576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.543576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543576 (E_RNA) where: Base-Base interactions energy: -404.776 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.361 local terms energy: -163.770605 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -559.738108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.738108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.738108 (E_RNA) where: Base-Base interactions energy: -400.680 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.001 local terms energy: -159.219937 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -546.510137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.510137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.510137 (E_RNA) where: Base-Base interactions energy: -390.522 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.000 local terms energy: -157.260238 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -552.140725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.140725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.140725 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.002 local terms energy: -152.272753 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -48.340 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: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -534.169211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.169211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.169211 (E_RNA) where: Base-Base interactions energy: -378.151 where: short stacking energy: -146.362 Base-Backbone interact. energy: -0.149 local terms energy: -155.869381 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -44.797 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: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -532.400891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.400891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.400891 (E_RNA) where: Base-Base interactions energy: -380.446 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.021 local terms energy: -151.933355 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -512.934367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.934367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.934367 (E_RNA) where: Base-Base interactions energy: -375.351 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.280 local terms energy: -137.302991 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -45.314 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -504.520229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.520229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.520229 (E_RNA) where: Base-Base interactions energy: -363.505 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.006 local terms energy: -141.009373 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -41.674 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: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -492.683997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.683997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.683997 (E_RNA) where: Base-Base interactions energy: -353.002 where: short stacking energy: -130.794 Base-Backbone interact. energy: 1.051 local terms energy: -140.733048 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -43.230 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: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -371.682874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.682874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.682874 (E_RNA) where: Base-Base interactions energy: -254.004 where: short stacking energy: -104.519 Base-Backbone interact. energy: -0.119 local terms energy: -117.559710 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -561.300617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.300617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.300617 (E_RNA) where: Base-Base interactions energy: -405.120 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.186 local terms energy: -155.994678 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -47.298 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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -560.906289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.906289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.906289 (E_RNA) where: Base-Base interactions energy: -395.671 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.004 local terms energy: -165.975035 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -535.161744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.161744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.161744 (E_RNA) where: Base-Base interactions energy: -386.902 where: short stacking energy: -146.098 Base-Backbone interact. energy: 0.327 local terms energy: -148.586676 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -540.342166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.342166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.342166 (E_RNA) where: Base-Base interactions energy: -395.586 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.000 local terms energy: -146.362233 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -532.926858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.926858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.926858 (E_RNA) where: Base-Base interactions energy: -372.773 where: short stacking energy: -143.009 Base-Backbone interact. energy: -0.803 local terms energy: -159.351076 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -43.445 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: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -521.105260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.105260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.105260 (E_RNA) where: Base-Base interactions energy: -372.564 where: short stacking energy: -145.317 Base-Backbone interact. energy: -0.003 local terms energy: -148.538074 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -516.011942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.011942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.011942 (E_RNA) where: Base-Base interactions energy: -376.524 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.198 local terms energy: -139.865286 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -509.002320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.002320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.002320 (E_RNA) where: Base-Base interactions energy: -374.222 where: short stacking energy: -140.983 Base-Backbone interact. energy: 0.157 local terms energy: -134.937183 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -473.699390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.699390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.699390 (E_RNA) where: Base-Base interactions energy: -333.689 where: short stacking energy: -135.612 Base-Backbone interact. energy: -0.431 local terms energy: -139.579559 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -42.039 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: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -371.830194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.830194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.830194 (E_RNA) where: Base-Base interactions energy: -256.933 where: short stacking energy: -99.219 Base-Backbone interact. energy: 0.584 local terms energy: -115.480839 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -25.889 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: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -556.152531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.152531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.152531 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.589 local terms energy: -160.568652 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -562.606452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.606452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.606452 (E_RNA) where: Base-Base interactions energy: -398.920 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.006 local terms energy: -163.680187 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -549.698642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.698642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.698642 (E_RNA) where: Base-Base interactions energy: -398.184 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.005 local terms energy: -153.137140 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -536.958410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.958410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.958410 (E_RNA) where: Base-Base interactions energy: -389.004 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.002 local terms energy: -147.952049 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -535.599891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.599891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.599891 (E_RNA) where: Base-Base interactions energy: -386.830 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.001 local terms energy: -148.768394 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -526.503393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.503393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.503393 (E_RNA) where: Base-Base interactions energy: -375.018 where: short stacking energy: -142.682 Base-Backbone interact. energy: -0.035 local terms energy: -151.450665 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -45.154 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: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -524.464251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.464251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.464251 (E_RNA) where: Base-Base interactions energy: -384.668 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.234 local terms energy: -139.562242 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -45.517 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: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -508.142613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.142613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.142613 (E_RNA) where: Base-Base interactions energy: -374.165 where: short stacking energy: -144.569 Base-Backbone interact. energy: -0.413 local terms energy: -133.564987 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -43.714 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: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -474.634128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.634128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.634128 (E_RNA) where: Base-Base interactions energy: -345.907 where: short stacking energy: -131.993 Base-Backbone interact. energy: -0.003 local terms energy: -128.724153 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -43.176 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -335.272511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.272511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.272511 (E_RNA) where: Base-Base interactions energy: -227.919 where: short stacking energy: -93.913 Base-Backbone interact. energy: -0.247 local terms energy: -107.106596 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -23.069 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: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -567.637040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.637040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.637040 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.000 local terms energy: -160.143878 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -50.700 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: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -555.957705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.957705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957705 (E_RNA) where: Base-Base interactions energy: -397.989 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.007 local terms energy: -157.961235 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -49.024 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: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -566.069639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.069639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.069639 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.077 local terms energy: -160.608873 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -530.254159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.254159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.254159 (E_RNA) where: Base-Base interactions energy: -378.484 where: short stacking energy: -143.808 Base-Backbone interact. energy: -0.326 local terms energy: -151.443685 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -44.795 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: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -532.471526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.471526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.471526 (E_RNA) where: Base-Base interactions energy: -377.157 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.050 local terms energy: -155.264179 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -46.082 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: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -511.681075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.681075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.681075 (E_RNA) where: Base-Base interactions energy: -373.385 where: short stacking energy: -142.340 Base-Backbone interact. energy: 0.545 local terms energy: -139.820220 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -508.496527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.496527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.496527 (E_RNA) where: Base-Base interactions energy: -365.762 where: short stacking energy: -136.527 Base-Backbone interact. energy: 1.238 local terms energy: -143.972982 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -43.837 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: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -513.517307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.517307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.517307 (E_RNA) where: Base-Base interactions energy: -374.923 where: short stacking energy: -144.810 Base-Backbone interact. energy: -0.736 local terms energy: -137.858301 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -41.793 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: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -496.263504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.263504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.263504 (E_RNA) where: Base-Base interactions energy: -361.811 where: short stacking energy: -142.556 Base-Backbone interact. energy: -0.132 local terms energy: -134.320678 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -44.538 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: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -336.977308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.977308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.977308 (E_RNA) where: Base-Base interactions energy: -232.089 where: short stacking energy: -86.417 Base-Backbone interact. energy: -0.403 local terms energy: -104.553934 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -552.829590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.829590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.829590 (E_RNA) where: Base-Base interactions energy: -397.670 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.010 local terms energy: -155.989864 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -567.564721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.564721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.564721 (E_RNA) where: Base-Base interactions energy: -404.628 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.004 local terms energy: -162.933105 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -546.735573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.735573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.735573 (E_RNA) where: Base-Base interactions energy: -397.504 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.247 local terms energy: -148.985506 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.733 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: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -537.694277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.694277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.694277 (E_RNA) where: Base-Base interactions energy: -387.036 where: short stacking energy: -146.570 Base-Backbone interact. energy: -0.065 local terms energy: -151.128039 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -552.336585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.336585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.336585 (E_RNA) where: Base-Base interactions energy: -395.855 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.003 local terms energy: -157.301736 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -516.393424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.393424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.393424 (E_RNA) where: Base-Base interactions energy: -370.063 where: short stacking energy: -139.670 Base-Backbone interact. energy: -0.334 local terms energy: -145.996367 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -42.281 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: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -528.886874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.886874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.886874 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.004 local terms energy: -151.654399 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -513.105705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.105705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.105705 (E_RNA) where: Base-Base interactions energy: -367.315 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.325 local terms energy: -145.466062 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -44.592 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: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -484.594091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.594091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.594091 (E_RNA) where: Base-Base interactions energy: -352.706 where: short stacking energy: -133.133 Base-Backbone interact. energy: -0.003 local terms energy: -131.884528 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -312.415707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.415707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.415707 (E_RNA) where: Base-Base interactions energy: -205.523 where: short stacking energy: -82.786 Base-Backbone interact. energy: -0.687 local terms energy: -107.056075 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -555.837427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.837427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.837427 (E_RNA) where: Base-Base interactions energy: -389.363 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.003 local terms energy: -167.414870 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -565.305814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.305814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.305814 (E_RNA) where: Base-Base interactions energy: -406.848 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.000 local terms energy: -158.457133 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -547.163754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.163754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.163754 (E_RNA) where: Base-Base interactions energy: -399.951 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.073 local terms energy: -148.657505 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -45.545 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: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -555.122590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.122590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.122590 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.001 local terms energy: -163.841866 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -533.806179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.806179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.806179 (E_RNA) where: Base-Base interactions energy: -381.490 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.013 local terms energy: -152.303280 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -524.513663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.513663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.513663 (E_RNA) where: Base-Base interactions energy: -374.940 where: short stacking energy: -139.187 Base-Backbone interact. energy: -0.102 local terms energy: -149.472502 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -45.669 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: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -501.049306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.049306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.049306 (E_RNA) where: Base-Base interactions energy: -359.730 where: short stacking energy: -136.150 Base-Backbone interact. energy: -0.409 local terms energy: -140.910237 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -40.044 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: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -490.339514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.339514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.339514 (E_RNA) where: Base-Base interactions energy: -364.080 where: short stacking energy: -140.242 Base-Backbone interact. energy: -0.061 local terms energy: -126.198308 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -507.131817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.131817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.131817 (E_RNA) where: Base-Base interactions energy: -376.961 where: short stacking energy: -144.436 Base-Backbone interact. energy: -0.001 local terms energy: -130.169816 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -44.309 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: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -315.644414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.644414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.644414 (E_RNA) where: Base-Base interactions energy: -206.129 where: short stacking energy: -83.255 Base-Backbone interact. energy: -0.577 local terms energy: -110.593474 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -562.937202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.937202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.937202 (E_RNA) where: Base-Base interactions energy: -391.207 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.043 local terms energy: -171.687197 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -48.912 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: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -556.666424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.666424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.666424 (E_RNA) where: Base-Base interactions energy: -396.450 where: short stacking energy: -152.760 Base-Backbone interact. energy: -0.388 local terms energy: -159.828767 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -548.425644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.425644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.425644 (E_RNA) where: Base-Base interactions energy: -397.062 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.001 local terms energy: -151.397242 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -537.515865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.515865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515865 (E_RNA) where: Base-Base interactions energy: -391.365 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.001 local terms energy: -146.150022 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -44.108 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: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -539.952823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.952823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.952823 (E_RNA) where: Base-Base interactions energy: -391.323 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.002 local terms energy: -148.627169 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -45.501 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: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -535.285192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.285192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.285192 (E_RNA) where: Base-Base interactions energy: -382.205 where: short stacking energy: -150.625 Base-Backbone interact. energy: -0.176 local terms energy: -152.904317 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -49.661 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: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -504.668252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.668252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.668252 (E_RNA) where: Base-Base interactions energy: -368.561 where: short stacking energy: -138.966 Base-Backbone interact. energy: -0.200 local terms energy: -135.906700 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -41.581 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: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -491.624692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.624692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.624692 (E_RNA) where: Base-Base interactions energy: -347.959 where: short stacking energy: -133.081 Base-Backbone interact. energy: -0.074 local terms energy: -144.744837 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -43.023 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: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -480.265457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.265457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.265457 (E_RNA) where: Base-Base interactions energy: -352.740 where: short stacking energy: -131.994 Base-Backbone interact. energy: -0.027 local terms energy: -127.497736 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -41.284 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: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -321.523040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.523040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.523040 (E_RNA) where: Base-Base interactions energy: -203.137 where: short stacking energy: -82.764 Base-Backbone interact. energy: -0.487 local terms energy: -119.654764 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -22.976 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: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -581.598719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.598719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.598719 (E_RNA) where: Base-Base interactions energy: -409.601 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.001 local terms energy: -171.996910 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -51.646 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: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -557.043156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.043156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.043156 (E_RNA) where: Base-Base interactions energy: -396.873 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.013 local terms energy: -160.156657 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -49.660 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: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -548.806528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.806528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.806528 (E_RNA) where: Base-Base interactions energy: -389.514 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.594 local terms energy: -158.785245 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -553.892936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.892936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.892936 (E_RNA) where: Base-Base interactions energy: -392.183 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.008 local terms energy: -161.701890 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -538.388224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.388224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.388224 (E_RNA) where: Base-Base interactions energy: -380.239 where: short stacking energy: -138.649 Base-Backbone interact. energy: -0.004 local terms energy: -158.144888 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.052 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: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -521.882880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.882880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.882880 (E_RNA) where: Base-Base interactions energy: -380.859 where: short stacking energy: -142.751 Base-Backbone interact. energy: -0.175 local terms energy: -140.848491 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -518.971891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.971891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.971891 (E_RNA) where: Base-Base interactions energy: -376.888 where: short stacking energy: -146.521 Base-Backbone interact. energy: 0.452 local terms energy: -143.415442 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -478.538213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.538213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.538213 (E_RNA) where: Base-Base interactions energy: -343.971 where: short stacking energy: -137.897 Base-Backbone interact. energy: -0.689 local terms energy: -133.878018 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -37.253 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: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -479.690737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.690737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.690737 (E_RNA) where: Base-Base interactions energy: -349.791 where: short stacking energy: -128.941 Base-Backbone interact. energy: -0.146 local terms energy: -129.754552 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -45.595 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: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -338.875866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.875866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.875866 (E_RNA) where: Base-Base interactions energy: -230.876 where: short stacking energy: -83.122 Base-Backbone interact. energy: -0.234 local terms energy: -107.765166 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -15.171 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: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -565.340368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.340368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.340368 (E_RNA) where: Base-Base interactions energy: -400.282 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.005 local terms energy: -165.053700 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -48.674 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: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -555.069208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.069208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.069208 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.005 local terms energy: -154.762270 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -46.435 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: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -545.702686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.702686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.702686 (E_RNA) where: Base-Base interactions energy: -399.376 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.080 local terms energy: -150.007457 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.761 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -540.145995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.145995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.145995 (E_RNA) where: Base-Base interactions energy: -390.013 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.290 local terms energy: -149.843530 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -46.080 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: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -524.495862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.495862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.495862 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.077 local terms energy: -146.980650 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -518.664365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.664365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.664365 (E_RNA) where: Base-Base interactions energy: -381.592 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.001 local terms energy: -137.070438 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -47.622 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: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -495.018101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.018101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.018101 (E_RNA) where: Base-Base interactions energy: -370.396 where: short stacking energy: -141.349 Base-Backbone interact. energy: -0.131 local terms energy: -124.491513 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -39.696 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: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -515.452654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.452654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.452654 (E_RNA) where: Base-Base interactions energy: -375.837 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.006 local terms energy: -139.609915 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -462.488130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.488130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.488130 (E_RNA) where: Base-Base interactions energy: -336.348 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.058 local terms energy: -126.082217 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -38.970 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: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -346.003615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.003615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.003615 (E_RNA) where: Base-Base interactions energy: -243.664 where: short stacking energy: -93.923 Base-Backbone interact. energy: -1.175 local terms energy: -101.409419 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -565.215210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.215210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.215210 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.002 local terms energy: -155.610318 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -48.991 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: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -557.145701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.145701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.145701 (E_RNA) where: Base-Base interactions energy: -402.045 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.068 local terms energy: -155.885150 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -535.922360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.922360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.922360 (E_RNA) where: Base-Base interactions energy: -387.624 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.002 local terms energy: -148.995242 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -545.718210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.718210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.718210 (E_RNA) where: Base-Base interactions energy: -393.752 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.004 local terms energy: -152.125509 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -532.815825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.815825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.815825 (E_RNA) where: Base-Base interactions energy: -384.745 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.005 local terms energy: -148.066021 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -47.635 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: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -527.452518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.452518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.452518 (E_RNA) where: Base-Base interactions energy: -386.927 where: short stacking energy: -147.380 Base-Backbone interact. energy: -0.002 local terms energy: -140.522917 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -45.666 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: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -502.978673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.978673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.978673 (E_RNA) where: Base-Base interactions energy: -373.506 where: short stacking energy: -143.460 Base-Backbone interact. energy: -0.006 local terms energy: -129.466557 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -41.457 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: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -490.826197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.826197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.826197 (E_RNA) where: Base-Base interactions energy: -359.680 where: short stacking energy: -138.913 Base-Backbone interact. energy: -0.074 local terms energy: -131.072418 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -498.896878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.896878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.896878 (E_RNA) where: Base-Base interactions energy: -365.954 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.443 local terms energy: -136.986288 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -306.916931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.916931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.916931 (E_RNA) where: Base-Base interactions energy: -194.435 where: short stacking energy: -76.655 Base-Backbone interact. energy: 1.911 local terms energy: -115.480755 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -562.615152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.615152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.615152 (E_RNA) where: Base-Base interactions energy: -398.787 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.007 local terms energy: -163.821283 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -51.475 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: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -551.689370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.689370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.689370 (E_RNA) where: Base-Base interactions energy: -394.369 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.214 local terms energy: -157.925977 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -560.501815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.501815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.501815 (E_RNA) where: Base-Base interactions energy: -405.069 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.011 local terms energy: -155.421982 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -51.403 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: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -539.373792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.373792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.373792 (E_RNA) where: Base-Base interactions energy: -390.945 where: short stacking energy: -152.847 Base-Backbone interact. energy: -0.001 local terms energy: -148.428250 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -543.866028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.866028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.866028 (E_RNA) where: Base-Base interactions energy: -394.909 where: short stacking energy: -153.970 Base-Backbone interact. energy: -1.026 local terms energy: -147.931332 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -47.889 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: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -538.688313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.688313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.688313 (E_RNA) where: Base-Base interactions energy: -381.834 where: short stacking energy: -144.513 Base-Backbone interact. energy: -0.005 local terms energy: -156.850082 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -47.627 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: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -510.015002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.015002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.015002 (E_RNA) where: Base-Base interactions energy: -366.689 where: short stacking energy: -140.312 Base-Backbone interact. energy: -0.004 local terms energy: -143.680562 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -477.651844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.651844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.651844 (E_RNA) where: Base-Base interactions energy: -341.811 where: short stacking energy: -134.383 Base-Backbone interact. energy: 3.092 local terms energy: -138.932384 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -40.792 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: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -492.898806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.898806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.898806 (E_RNA) where: Base-Base interactions energy: -368.614 where: short stacking energy: -148.785 Base-Backbone interact. energy: -0.327 local terms energy: -126.521635 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -348.307799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.307799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.307799 (E_RNA) where: Base-Base interactions energy: -228.737 where: short stacking energy: -85.139 Base-Backbone interact. energy: -2.029 local terms energy: -117.541708 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -563.702329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.702329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.702329 (E_RNA) where: Base-Base interactions energy: -401.019 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.002 local terms energy: -162.680804 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -50.567 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: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -560.519636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.519636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.519636 (E_RNA) where: Base-Base interactions energy: -405.632 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.634 local terms energy: -155.733744 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -544.016079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.016079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.016079 (E_RNA) where: Base-Base interactions energy: -391.653 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.001 local terms energy: -152.361926 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -42.529 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: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -539.707620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.707620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.707620 (E_RNA) where: Base-Base interactions energy: -386.131 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.004 local terms energy: -153.572638 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -47.157 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: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -525.132704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.132704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.132704 (E_RNA) where: Base-Base interactions energy: -384.371 where: short stacking energy: -149.646 Base-Backbone interact. energy: 2.695 local terms energy: -143.880554 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -519.540610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.540610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.540610 (E_RNA) where: Base-Base interactions energy: -384.015 where: short stacking energy: -143.482 Base-Backbone interact. energy: -0.005 local terms energy: -135.520759 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -44.371 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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -492.831129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.831129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.831129 (E_RNA) where: Base-Base interactions energy: -355.042 where: short stacking energy: -139.909 Base-Backbone interact. energy: -0.078 local terms energy: -137.711573 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -506.516102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.516102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.516102 (E_RNA) where: Base-Base interactions energy: -374.717 where: short stacking energy: -143.308 Base-Backbone interact. energy: -0.100 local terms energy: -131.699302 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -42.279 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: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -480.742546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.742546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.742546 (E_RNA) where: Base-Base interactions energy: -344.717 where: short stacking energy: -134.358 Base-Backbone interact. energy: -0.004 local terms energy: -138.022395 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -45.677 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: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -337.474091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.474091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.474091 (E_RNA) where: Base-Base interactions energy: -236.139 where: short stacking energy: -100.947 Base-Backbone interact. energy: 0.439 local terms energy: -101.774678 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -566.641842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.641842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.641842 (E_RNA) where: Base-Base interactions energy: -406.839 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.536 local terms energy: -159.266955 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -549.290382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.290382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.290382 (E_RNA) where: Base-Base interactions energy: -396.148 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.002 local terms energy: -153.250364 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -541.218693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.218693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.218693 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.001 local terms energy: -142.929394 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -539.468516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.468516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.468516 (E_RNA) where: Base-Base interactions energy: -390.583 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.045 local terms energy: -148.856104 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -533.470859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.470859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.470859 (E_RNA) where: Base-Base interactions energy: -381.886 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.001 local terms energy: -151.583534 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -533.587687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.587687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.587687 (E_RNA) where: Base-Base interactions energy: -386.728 where: short stacking energy: -150.270 Base-Backbone interact. energy: -0.025 local terms energy: -146.834367 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -508.700325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.700325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.700325 (E_RNA) where: Base-Base interactions energy: -374.321 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.010 local terms energy: -134.368871 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -46.514 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: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -486.788255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.788255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.788255 (E_RNA) where: Base-Base interactions energy: -349.851 where: short stacking energy: -131.301 Base-Backbone interact. energy: -0.031 local terms energy: -136.906125 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -41.169 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: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -484.039939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.039939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.039939 (E_RNA) where: Base-Base interactions energy: -339.920 where: short stacking energy: -136.241 Base-Backbone interact. energy: -0.183 local terms energy: -143.936584 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -303.953467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.953467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.953467 (E_RNA) where: Base-Base interactions energy: -204.087 where: short stacking energy: -80.602 Base-Backbone interact. energy: -1.036 local terms energy: -99.859135 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -569.567555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.567555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.567555 (E_RNA) where: Base-Base interactions energy: -408.359 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.313 local terms energy: -160.895144 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -552.195456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.195456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.195456 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.053 local terms energy: -155.981269 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -548.435325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.435325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.435325 (E_RNA) where: Base-Base interactions energy: -388.847 where: short stacking energy: -152.187 Base-Backbone interact. energy: -0.006 local terms energy: -159.582007 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -46.899 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: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -538.283095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.283095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.283095 (E_RNA) where: Base-Base interactions energy: -384.447 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.157 local terms energy: -153.679479 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -46.623 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: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -524.824755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.824755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.824755 (E_RNA) where: Base-Base interactions energy: -374.908 where: short stacking energy: -140.290 Base-Backbone interact. energy: -1.561 local terms energy: -150.338332 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -525.706964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.706964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.706964 (E_RNA) where: Base-Base interactions energy: -385.918 where: short stacking energy: -142.320 Base-Backbone interact. energy: -0.002 local terms energy: -139.787621 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -519.089218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.089218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.089218 (E_RNA) where: Base-Base interactions energy: -366.589 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.010 local terms energy: -152.583314 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -525.034801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.034801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.034801 (E_RNA) where: Base-Base interactions energy: -383.040 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.004 local terms energy: -142.805937 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -490.646248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.646248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.646248 (E_RNA) where: Base-Base interactions energy: -356.042 where: short stacking energy: -131.629 Base-Backbone interact. energy: -0.608 local terms energy: -133.995964 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -42.331 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: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -349.649155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.649155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.649155 (E_RNA) where: Base-Base interactions energy: -237.517 where: short stacking energy: -92.832 Base-Backbone interact. energy: 0.400 local terms energy: -113.642089 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -572.640096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.640096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.640096 (E_RNA) where: Base-Base interactions energy: -401.957 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.009 local terms energy: -170.673751 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -50.270 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: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -569.232592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.232592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.232592 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.004 local terms energy: -165.311086 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -542.363518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.363518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.363518 (E_RNA) where: Base-Base interactions energy: -386.910 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.002 local terms energy: -155.451109 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -538.233024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.233024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.233024 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -146.200 Base-Backbone interact. energy: -0.001 local terms energy: -155.245426 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -45.766 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: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -526.441424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.441424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.441424 (E_RNA) where: Base-Base interactions energy: -380.612 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.169 local terms energy: -147.306131 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -511.015485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.015485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.015485 (E_RNA) where: Base-Base interactions energy: -363.426 where: short stacking energy: -142.164 Base-Backbone interact. energy: -0.212 local terms energy: -147.377664 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -43.484 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: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -512.496187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.496187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.496187 (E_RNA) where: Base-Base interactions energy: -366.522 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.294 local terms energy: -145.992481 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -508.240655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.240655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.240655 (E_RNA) where: Base-Base interactions energy: -366.047 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.745 local terms energy: -143.251211 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -483.421045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.421045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.421045 (E_RNA) where: Base-Base interactions energy: -343.694 where: short stacking energy: -126.106 Base-Backbone interact. energy: -0.384 local terms energy: -139.342524 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -42.748 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: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -353.461315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.461315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.461315 (E_RNA) where: Base-Base interactions energy: -248.693 where: short stacking energy: -109.330 Base-Backbone interact. energy: -0.024 local terms energy: -104.744587 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -18.302 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -569.737407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.737407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.737407 (E_RNA) where: Base-Base interactions energy: -399.220 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.107 local terms energy: -170.411163 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -51.712 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: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -552.854654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.854654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.854654 (E_RNA) where: Base-Base interactions energy: -392.213 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.001 local terms energy: -160.640358 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -48.865 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: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -547.233463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.233463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.233463 (E_RNA) where: Base-Base interactions energy: -390.871 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.021 local terms energy: -156.341311 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -46.991 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: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -539.342496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.342496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.342496 (E_RNA) where: Base-Base interactions energy: -385.498 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.002 local terms energy: -153.842824 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -44.233 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: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -537.343528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.343528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.343528 (E_RNA) where: Base-Base interactions energy: -388.166 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.016 local terms energy: -149.161331 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -528.578411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.578411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.578411 (E_RNA) where: Base-Base interactions energy: -388.919 where: short stacking energy: -144.029 Base-Backbone interact. energy: -0.004 local terms energy: -139.656249 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -521.514473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.514473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.514473 (E_RNA) where: Base-Base interactions energy: -380.432 where: short stacking energy: -149.096 Base-Backbone interact. energy: -0.016 local terms energy: -141.066480 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -504.053549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.053549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.053549 (E_RNA) where: Base-Base interactions energy: -378.128 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.001 local terms energy: -125.924765 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -43.600 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: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -487.799264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.799264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.799264 (E_RNA) where: Base-Base interactions energy: -343.835 where: short stacking energy: -128.372 Base-Backbone interact. energy: -0.329 local terms energy: -143.634844 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -39.554 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: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -360.475402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.475402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.475402 (E_RNA) where: Base-Base interactions energy: -251.999 where: short stacking energy: -109.753 Base-Backbone interact. energy: -0.234 local terms energy: -108.242560 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -25.207 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: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -551.969879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.969879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.969879 (E_RNA) where: Base-Base interactions energy: -393.271 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.677 local terms energy: -159.808420 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -47.345 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: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -557.383997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.383997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.383997 (E_RNA) where: Base-Base interactions energy: -395.750 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.009 local terms energy: -161.625352 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -544.702519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.702519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.702519 (E_RNA) where: Base-Base interactions energy: -390.304 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.066 local terms energy: -154.332600 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -45.057 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: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -539.098053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.098053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.098053 (E_RNA) where: Base-Base interactions energy: -381.522 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.002 local terms energy: -157.573741 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -48.124 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: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -521.873907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.873907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.873907 (E_RNA) where: Base-Base interactions energy: -372.319 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.001 local terms energy: -149.554420 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -511.298282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.298282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.298282 (E_RNA) where: Base-Base interactions energy: -365.791 where: short stacking energy: -144.754 Base-Backbone interact. energy: 0.160 local terms energy: -147.400494 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -514.790081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.790081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.790081 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -145.540 Base-Backbone interact. energy: -0.045 local terms energy: -138.006675 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -45.717 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: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -514.311125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.311125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.311125 (E_RNA) where: Base-Base interactions energy: -366.927 where: short stacking energy: -133.626 Base-Backbone interact. energy: -0.290 local terms energy: -147.094595 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -45.954 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: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -493.822690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.822690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.822690 (E_RNA) where: Base-Base interactions energy: -353.583 where: short stacking energy: -129.459 Base-Backbone interact. energy: 0.418 local terms energy: -140.657349 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -41.159 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: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -364.055667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.055667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.055667 (E_RNA) where: Base-Base interactions energy: -243.876 where: short stacking energy: -101.091 Base-Backbone interact. energy: -0.351 local terms energy: -119.829023 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -554.696867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.696867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.696867 (E_RNA) where: Base-Base interactions energy: -396.608 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.837 local terms energy: -158.695410 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -44.585 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: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -562.155719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.155719 (E_RNA) where: Base-Base interactions energy: -398.680 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.055 local terms energy: -163.420791 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -557.667517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.667517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.667517 (E_RNA) where: Base-Base interactions energy: -399.552 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.290 local terms energy: -157.825828 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -52.069 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: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -545.021111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.021111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.021111 (E_RNA) where: Base-Base interactions energy: -390.774 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.326 local terms energy: -153.921644 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -527.306964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.306964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.306964 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.435 local terms energy: -142.411977 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -527.442127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.442127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.442127 (E_RNA) where: Base-Base interactions energy: -375.022 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.003 local terms energy: -153.344874 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -507.209055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.209055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.209055 (E_RNA) where: Base-Base interactions energy: -358.029 where: short stacking energy: -137.227 Base-Backbone interact. energy: -0.007 local terms energy: -149.172872 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -519.267574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.267574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.267574 (E_RNA) where: Base-Base interactions energy: -382.054 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.046 local terms energy: -137.239671 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -419.918740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.918740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.918740 (E_RNA) where: Base-Base interactions energy: -297.771 where: short stacking energy: -106.221 Base-Backbone interact. energy: -0.143 local terms energy: -122.977790 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -351.521595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.521595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.521595 (E_RNA) where: Base-Base interactions energy: -244.928 where: short stacking energy: -101.498 Base-Backbone interact. energy: -0.320 local terms energy: -106.740382 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -573.075332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.075332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.075332 (E_RNA) where: Base-Base interactions energy: -404.053 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.004 local terms energy: -169.018295 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -553.925440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.925440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.925440 (E_RNA) where: Base-Base interactions energy: -389.852 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.015 local terms energy: -164.381463 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -552.714800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.714800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714800 (E_RNA) where: Base-Base interactions energy: -392.058 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.006 local terms energy: -160.650556 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -552.040530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.040530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.040530 (E_RNA) where: Base-Base interactions energy: -395.173 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.006 local terms energy: -156.861278 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -46.717 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: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -544.665964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.665964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.665964 (E_RNA) where: Base-Base interactions energy: -380.391 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.714 local terms energy: -163.560781 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -525.130317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.130317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.130317 (E_RNA) where: Base-Base interactions energy: -383.887 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.024 local terms energy: -141.219241 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -505.732389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.732389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.732389 (E_RNA) where: Base-Base interactions energy: -355.538 where: short stacking energy: -139.750 Base-Backbone interact. energy: 0.017 local terms energy: -150.269697 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -508.532711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.532711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.532711 (E_RNA) where: Base-Base interactions energy: -363.053 where: short stacking energy: -135.751 Base-Backbone interact. energy: -0.053 local terms energy: -147.512452 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -362.839944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.839944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.839944 (E_RNA) where: Base-Base interactions energy: -250.555 where: short stacking energy: -101.727 Base-Backbone interact. energy: -0.072 local terms energy: -113.127028 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -377.083092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.083092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.083092 (E_RNA) where: Base-Base interactions energy: -271.046 where: short stacking energy: -103.005 Base-Backbone interact. energy: -0.122 local terms energy: -105.915312 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -571.269997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.269997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.269997 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.211 local terms energy: -165.539425 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -51.798 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: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -557.615665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.615665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615665 (E_RNA) where: Base-Base interactions energy: -395.007 where: short stacking energy: -152.328 Base-Backbone interact. energy: -0.006 local terms energy: -162.829853 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -549.081155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.081155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.081155 (E_RNA) where: Base-Base interactions energy: -379.778 where: short stacking energy: -145.470 Base-Backbone interact. energy: -0.001 local terms energy: -169.302389 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -48.091 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: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -539.432899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.432899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.432899 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.247 local terms energy: -148.074496 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -45.485 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: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -538.614904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.614904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.614904 (E_RNA) where: Base-Base interactions energy: -386.977 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.122 local terms energy: -152.295819 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -516.891951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.891951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.891951 (E_RNA) where: Base-Base interactions energy: -369.396 where: short stacking energy: -141.785 Base-Backbone interact. energy: -0.242 local terms energy: -147.618464 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -511.890010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.890010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.890010 (E_RNA) where: Base-Base interactions energy: -367.130 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.007 local terms energy: -144.752755 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -509.309621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.309621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.309621 (E_RNA) where: Base-Base interactions energy: -354.083 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.003 local terms energy: -155.223047 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -44.711 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: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -370.954889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.954889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.954889 (E_RNA) where: Base-Base interactions energy: -263.477 where: short stacking energy: -103.833 Base-Backbone interact. energy: -0.104 local terms energy: -107.373776 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -20.896 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: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -366.720082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.720082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.720082 (E_RNA) where: Base-Base interactions energy: -248.134 where: short stacking energy: -97.419 Base-Backbone interact. energy: -0.888 local terms energy: -117.779274 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -566.076956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.076956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.076956 (E_RNA) where: Base-Base interactions energy: -406.246 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.157 local terms energy: -159.897131 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -550.305849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.305849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.305849 (E_RNA) where: Base-Base interactions energy: -391.642 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.004 local terms energy: -158.659743 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -550.853270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.853270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.853270 (E_RNA) where: Base-Base interactions energy: -392.917 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.001 local terms energy: -157.934936 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -542.874533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.874533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.874533 (E_RNA) where: Base-Base interactions energy: -386.891 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.017 local terms energy: -155.966471 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -521.992861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.992861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.992861 (E_RNA) where: Base-Base interactions energy: -385.806 where: short stacking energy: -147.250 Base-Backbone interact. energy: -0.569 local terms energy: -136.232924 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -518.637571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.637571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.637571 (E_RNA) where: Base-Base interactions energy: -373.035 where: short stacking energy: -138.258 Base-Backbone interact. energy: -0.583 local terms energy: -145.019604 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -43.402 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: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -520.467498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.467498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.467498 (E_RNA) where: Base-Base interactions energy: -382.071 where: short stacking energy: -145.971 Base-Backbone interact. energy: -0.836 local terms energy: -139.536509 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -495.706526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.706526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.706526 (E_RNA) where: Base-Base interactions energy: -363.438 where: short stacking energy: -136.218 Base-Backbone interact. energy: -0.372 local terms energy: -132.232056 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -435.053958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.053958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.053958 (E_RNA) where: Base-Base interactions energy: -308.546 where: short stacking energy: -120.006 Base-Backbone interact. energy: -0.399 local terms energy: -126.108988 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -37.854 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: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -360.314538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.314538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.314538 (E_RNA) where: Base-Base interactions energy: -239.594 where: short stacking energy: -105.850 Base-Backbone interact. energy: -0.919 local terms energy: -119.801425 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -27.600 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: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -571.275645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.275645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275645 (E_RNA) where: Base-Base interactions energy: -401.417 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.000 local terms energy: -169.858422 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -48.925 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: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -558.032004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.032004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.032004 (E_RNA) where: Base-Base interactions energy: -396.442 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.126 local terms energy: -161.464076 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -559.576828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.576828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.576828 (E_RNA) where: Base-Base interactions energy: -400.268 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.001 local terms energy: -159.307745 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -50.605 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: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -534.609627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.609627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.609627 (E_RNA) where: Base-Base interactions energy: -378.133 where: short stacking energy: -149.063 Base-Backbone interact. energy: -0.023 local terms energy: -156.453597 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -47.742 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: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -541.173373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.173373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.173373 (E_RNA) where: Base-Base interactions energy: -396.004 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.000 local terms energy: -145.168576 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -50.023 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: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -523.542844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.542844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.542844 (E_RNA) where: Base-Base interactions energy: -372.665 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.012 local terms energy: -152.205141 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -498.195974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.195974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.195974 (E_RNA) where: Base-Base interactions energy: -361.710 where: short stacking energy: -131.631 Base-Backbone interact. energy: -0.117 local terms energy: -137.159404 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -444.746802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.746802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.746802 (E_RNA) where: Base-Base interactions energy: -310.094 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.277 local terms energy: -134.375893 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -34.259 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: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -467.930686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.930686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.930686 (E_RNA) where: Base-Base interactions energy: -324.564 where: short stacking energy: -124.339 Base-Backbone interact. energy: -3.375 local terms energy: -139.992355 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -41.594 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: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -375.440089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.440089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.440089 (E_RNA) where: Base-Base interactions energy: -254.501 where: short stacking energy: -104.928 Base-Backbone interact. energy: -0.334 local terms energy: -120.605016 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -22.856 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: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -568.070725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.070725 (E_RNA) where: Base-Base interactions energy: -397.154 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.001 local terms energy: -170.915826 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -48.700 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: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -565.701033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.701033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.701033 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.001 local terms energy: -160.654363 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.256 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: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -540.975279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.975279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.975279 (E_RNA) where: Base-Base interactions energy: -390.599 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.234 local terms energy: -150.141416 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -44.183 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: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -543.023131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.023131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.023131 (E_RNA) where: Base-Base interactions energy: -392.795 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.017 local terms energy: -150.210901 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -539.047957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.047957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.047957 (E_RNA) where: Base-Base interactions energy: -379.101 where: short stacking energy: -150.549 Base-Backbone interact. energy: -0.027 local terms energy: -159.919943 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -50.419 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: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -530.538268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.538268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.538268 (E_RNA) where: Base-Base interactions energy: -374.024 where: short stacking energy: -137.497 Base-Backbone interact. energy: -0.079 local terms energy: -156.434997 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -44.558 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: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -514.330426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.330426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.330426 (E_RNA) where: Base-Base interactions energy: -369.654 where: short stacking energy: -139.741 Base-Backbone interact. energy: -0.018 local terms energy: -144.658511 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -44.431 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: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -471.764936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.764936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.764936 (E_RNA) where: Base-Base interactions energy: -353.268 where: short stacking energy: -130.169 Base-Backbone interact. energy: -0.234 local terms energy: -118.262869 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -43.261 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: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -476.804047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.804047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.804047 (E_RNA) where: Base-Base interactions energy: -336.587 where: short stacking energy: -128.177 Base-Backbone interact. energy: -0.206 local terms energy: -140.011109 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -36.172 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: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -343.210502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.210502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.210502 (E_RNA) where: Base-Base interactions energy: -240.931 where: short stacking energy: -93.556 Base-Backbone interact. energy: -0.168 local terms energy: -102.111806 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -16.442 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -572.356595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.356595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356595 (E_RNA) where: Base-Base interactions energy: -406.333 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.001 local terms energy: -166.021908 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -52.661 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: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -555.734085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.734085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.734085 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.001 local terms energy: -162.187914 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -48.655 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: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -554.635632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.635632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.635632 (E_RNA) where: Base-Base interactions energy: -388.984 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.023 local terms energy: -165.628988 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -48.645 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: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -536.561460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.561460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.561460 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -151.143 Base-Backbone interact. energy: 0.504 local terms energy: -150.216555 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -46.574 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: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -532.178509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.178509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.178509 (E_RNA) where: Base-Base interactions energy: -383.363 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.042 local terms energy: -148.773307 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -47.606 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: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -543.327090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.327090 (E_RNA) where: Base-Base interactions energy: -392.742 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.065 local terms energy: -151.096592 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -521.355232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.355232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.355232 (E_RNA) where: Base-Base interactions energy: -371.017 where: short stacking energy: -141.693 Base-Backbone interact. energy: 0.508 local terms energy: -150.846371 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -46.270 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: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -479.227379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.227379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.227379 (E_RNA) where: Base-Base interactions energy: -346.689 where: short stacking energy: -135.518 Base-Backbone interact. energy: -0.232 local terms energy: -132.306661 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -421.834794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.834794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.834794 (E_RNA) where: Base-Base interactions energy: -301.006 where: short stacking energy: -112.842 Base-Backbone interact. energy: -0.185 local terms energy: -120.643803 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -35.580 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: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -346.886428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.886428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.886428 (E_RNA) where: Base-Base interactions energy: -238.931 where: short stacking energy: -104.761 Base-Backbone interact. energy: 0.484 local terms energy: -108.439577 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -27.241 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: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -573.871927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.871927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.871927 (E_RNA) where: Base-Base interactions energy: -402.840 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.009 local terms energy: -171.022375 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -553.622869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.622869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.622869 (E_RNA) where: Base-Base interactions energy: -392.431 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.001 local terms energy: -161.536993 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -549.221481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.221481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.221481 (E_RNA) where: Base-Base interactions energy: -391.477 where: short stacking energy: -149.823 Base-Backbone interact. energy: -0.015 local terms energy: -157.812894 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -537.230744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.230744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.230744 (E_RNA) where: Base-Base interactions energy: -384.233 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.746 local terms energy: -152.252392 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -547.837979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.837979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.837979 (E_RNA) where: Base-Base interactions energy: -391.279 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.001 local terms energy: -156.606513 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -530.462102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.462102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.462102 (E_RNA) where: Base-Base interactions energy: -387.830 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.634 local terms energy: -141.998551 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -500.889353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.889353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.889353 (E_RNA) where: Base-Base interactions energy: -351.521 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.309 local terms energy: -149.059235 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -459.387757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.387757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.387757 (E_RNA) where: Base-Base interactions energy: -329.726 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.155 local terms energy: -129.926038 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -477.550050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.550050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.550050 (E_RNA) where: Base-Base interactions energy: -344.454 where: short stacking energy: -129.373 Base-Backbone interact. energy: -0.077 local terms energy: -133.019559 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -45.332 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: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -312.481159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.481159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.481159 (E_RNA) where: Base-Base interactions energy: -203.581 where: short stacking energy: -88.187 Base-Backbone interact. energy: -0.225 local terms energy: -108.675127 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -20.927 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: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -563.986045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.986045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986045 (E_RNA) where: Base-Base interactions energy: -400.648 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.637 local terms energy: -162.701194 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -49.252 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: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -564.661744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.661744 (E_RNA) where: Base-Base interactions energy: -397.059 where: short stacking energy: -152.911 Base-Backbone interact. energy: -1.397 local terms energy: -166.206012 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -560.279301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.279301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279301 (E_RNA) where: Base-Base interactions energy: -394.600 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.066 local terms energy: -165.613846 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -51.602 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: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -550.957604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.957604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.957604 (E_RNA) where: Base-Base interactions energy: -396.795 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.000 local terms energy: -154.162633 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -48.488 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: 495 Temperature: 1.100000 Total energy: -532.916673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.916673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.916673 (E_RNA) where: Base-Base interactions energy: -383.308 where: short stacking energy: -146.980 Base-Backbone interact. energy: -0.078 local terms energy: -149.531121 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -45.385 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: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -513.876748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.876748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.876748 (E_RNA) where: Base-Base interactions energy: -373.341 where: short stacking energy: -136.357 Base-Backbone interact. energy: 1.104 local terms energy: -141.650686 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -516.672559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.672559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.672559 (E_RNA) where: Base-Base interactions energy: -378.490 where: short stacking energy: -140.443 Base-Backbone interact. energy: -0.134 local terms energy: -138.048680 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -45.494 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: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -475.820488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.820488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.820488 (E_RNA) where: Base-Base interactions energy: -338.462 where: short stacking energy: -136.054 Base-Backbone interact. energy: -0.608 local terms energy: -136.751060 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -39.217 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: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -458.503716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.503716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.503716 (E_RNA) where: Base-Base interactions energy: -329.072 where: short stacking energy: -124.241 Base-Backbone interact. energy: -0.633 local terms energy: -133.019050 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -349.138552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.138552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.138552 (E_RNA) where: Base-Base interactions energy: -239.759 where: short stacking energy: -93.667 Base-Backbone interact. energy: -0.477 local terms energy: -108.902541 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -564.435968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.435968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.435968 (E_RNA) where: Base-Base interactions energy: -401.286 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.001 local terms energy: -163.149108 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -49.728 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: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -553.125146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.125146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.125146 (E_RNA) where: Base-Base interactions energy: -397.142 where: short stacking energy: -154.622 Base-Backbone interact. energy: -0.043 local terms energy: -155.940271 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -47.115 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: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -561.782535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.782535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.782535 (E_RNA) where: Base-Base interactions energy: -407.838 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.009 local terms energy: -154.556065 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -544.312747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.312747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.312747 (E_RNA) where: Base-Base interactions energy: -381.767 where: short stacking energy: -149.801 Base-Backbone interact. energy: -0.037 local terms energy: -162.508780 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -46.433 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: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -530.222959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.222959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.222959 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.040 local terms energy: -151.079233 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -524.757484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.757484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.757484 (E_RNA) where: Base-Base interactions energy: -370.385 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.002 local terms energy: -154.370756 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -49.221 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: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -516.040238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.040238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.040238 (E_RNA) where: Base-Base interactions energy: -387.935 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.100 local terms energy: -128.004707 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -48.346 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: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -474.428364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.428364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.428364 (E_RNA) where: Base-Base interactions energy: -349.428 where: short stacking energy: -126.742 Base-Backbone interact. energy: -0.320 local terms energy: -124.680879 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -35.002 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: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -317.967251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.967251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.967251 (E_RNA) where: Base-Base interactions energy: -205.792 where: short stacking energy: -89.503 Base-Backbone interact. energy: -0.247 local terms energy: -116.670967 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -19.100 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: 4.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -416.274738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.274738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.274738 (E_RNA) where: Base-Base interactions energy: -296.227 where: short stacking energy: -122.923 Base-Backbone interact. energy: -0.459 local terms energy: -119.588211 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -572.252806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.252806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.252806 (E_RNA) where: Base-Base interactions energy: -403.166 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.003 local terms energy: -169.084059 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -554.908557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.908557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.908557 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -156.829 Base-Backbone interact. energy: 0.099 local terms energy: -157.629054 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.964 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: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -542.810415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.810415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.810415 (E_RNA) where: Base-Base interactions energy: -389.399 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.003 local terms energy: -153.408650 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -536.869949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.869949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.869949 (E_RNA) where: Base-Base interactions energy: -392.549 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.009 local terms energy: -144.311869 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -533.252931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.252931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.252931 (E_RNA) where: Base-Base interactions energy: -386.877 where: short stacking energy: -147.349 Base-Backbone interact. energy: -0.138 local terms energy: -146.237434 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -45.463 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: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -519.177718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.177718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.177718 (E_RNA) where: Base-Base interactions energy: -370.474 where: short stacking energy: -139.921 Base-Backbone interact. energy: -0.768 local terms energy: -148.005485 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -520.307490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.307490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.307490 (E_RNA) where: Base-Base interactions energy: -372.160 where: short stacking energy: -140.739 Base-Backbone interact. energy: -0.002 local terms energy: -148.145348 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -46.502 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: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -469.421401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.421401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.421401 (E_RNA) where: Base-Base interactions energy: -339.588 where: short stacking energy: -127.943 Base-Backbone interact. energy: -0.119 local terms energy: -129.714950 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -40.427 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: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -313.487331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.487331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.487331 (E_RNA) where: Base-Base interactions energy: -222.709 where: short stacking energy: -85.507 Base-Backbone interact. energy: -0.788 local terms energy: -89.990111 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -413.795893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.795893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.795893 (E_RNA) where: Base-Base interactions energy: -288.893 where: short stacking energy: -111.721 Base-Backbone interact. energy: -0.651 local terms energy: -124.565203 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -577.275485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.275485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.275485 (E_RNA) where: Base-Base interactions energy: -410.181 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.043 local terms energy: -167.051575 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.478 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: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -565.629089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.629089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.629089 (E_RNA) where: Base-Base interactions energy: -402.505 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.001 local terms energy: -164.173201 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -50.306 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: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -552.549694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.549694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.549694 (E_RNA) where: Base-Base interactions energy: -399.655 where: short stacking energy: -149.358 Base-Backbone interact. energy: -0.281 local terms energy: -152.614119 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -43.382 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: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -528.882935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.882935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.882935 (E_RNA) where: Base-Base interactions energy: -383.812 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.102 local terms energy: -145.555660 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -512.727163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.727163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.727163 (E_RNA) where: Base-Base interactions energy: -374.069 where: short stacking energy: -135.899 Base-Backbone interact. energy: -0.012 local terms energy: -138.645841 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -41.952 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: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -519.981588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.981588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.981588 (E_RNA) where: Base-Base interactions energy: -380.543 where: short stacking energy: -150.386 Base-Backbone interact. energy: 1.501 local terms energy: -143.399530 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -520.074360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.074360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.074360 (E_RNA) where: Base-Base interactions energy: -373.893 where: short stacking energy: -137.519 Base-Backbone interact. energy: -0.258 local terms energy: -146.284329 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -492.631895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.631895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.631895 (E_RNA) where: Base-Base interactions energy: -355.062 where: short stacking energy: -139.413 Base-Backbone interact. energy: -0.009 local terms energy: -137.561610 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -44.552 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: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -443.707227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.707227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.707227 (E_RNA) where: Base-Base interactions energy: -323.271 where: short stacking energy: -120.236 Base-Backbone interact. energy: -0.318 local terms energy: -120.118500 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -350.104185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.104185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.104185 (E_RNA) where: Base-Base interactions energy: -249.039 where: short stacking energy: -106.030 Base-Backbone interact. energy: -0.342 local terms energy: -100.723661 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -560.919097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.919097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.919097 (E_RNA) where: Base-Base interactions energy: -404.654 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.110 local terms energy: -156.154661 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -45.789 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: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -550.257628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.257628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.257628 (E_RNA) where: Base-Base interactions energy: -393.788 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.006 local terms energy: -156.463332 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -47.905 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: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -546.267493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.267493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.267493 (E_RNA) where: Base-Base interactions energy: -391.285 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.013 local terms energy: -154.969847 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -50.447 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: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -545.214581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.214581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.214581 (E_RNA) where: Base-Base interactions energy: -397.962 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.046 local terms energy: -148.388412 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -518.673531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.673531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.673531 (E_RNA) where: Base-Base interactions energy: -370.340 where: short stacking energy: -138.681 Base-Backbone interact. energy: -0.009 local terms energy: -148.324541 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -528.046507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.046507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046507 (E_RNA) where: Base-Base interactions energy: -379.702 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.051 local terms energy: -148.293913 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -47.437 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: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -526.002567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.002567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.002567 (E_RNA) where: Base-Base interactions energy: -378.521 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.126 local terms energy: -147.355492 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -484.449014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.449014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.449014 (E_RNA) where: Base-Base interactions energy: -346.888 where: short stacking energy: -130.915 Base-Backbone interact. energy: -0.032 local terms energy: -137.528268 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -476.207091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.207091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.207091 (E_RNA) where: Base-Base interactions energy: -347.771 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.031 local terms energy: -128.447932 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -369.351314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.351314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.351314 (E_RNA) where: Base-Base interactions energy: -242.272 where: short stacking energy: -100.913 Base-Backbone interact. energy: 0.011 local terms energy: -127.208657 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -555.187801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.187801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.187801 (E_RNA) where: Base-Base interactions energy: -406.775 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.031 local terms energy: -148.382474 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -557.940907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.940907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.940907 (E_RNA) where: Base-Base interactions energy: -393.572 where: short stacking energy: -157.073 Base-Backbone interact. energy: 1.082 local terms energy: -165.451075 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -48.781 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: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -545.561966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.561966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.561966 (E_RNA) where: Base-Base interactions energy: -387.159 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.302 local terms energy: -160.508651 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -535.220472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.220472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.220472 (E_RNA) where: Base-Base interactions energy: -387.946 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.137 local terms energy: -147.137688 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -45.369 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: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -538.062134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.062134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.062134 (E_RNA) where: Base-Base interactions energy: -387.174 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.006 local terms energy: -151.459693 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -511.263607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.263607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.263607 (E_RNA) where: Base-Base interactions energy: -374.896 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.110 local terms energy: -136.711353 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -509.877022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.877022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.877022 (E_RNA) where: Base-Base interactions energy: -362.014 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.104 local terms energy: -147.758833 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -43.246 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: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -492.281743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.281743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.281743 (E_RNA) where: Base-Base interactions energy: -369.648 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.108 local terms energy: -122.525418 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -42.323 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: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -451.073197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.073197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.073197 (E_RNA) where: Base-Base interactions energy: -331.614 where: short stacking energy: -123.496 Base-Backbone interact. energy: -0.205 local terms energy: -119.254316 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -36.893 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: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -350.308375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.308375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.308375 (E_RNA) where: Base-Base interactions energy: -248.332 where: short stacking energy: -100.975 Base-Backbone interact. energy: -0.313 local terms energy: -101.662805 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -17.603 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: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -556.284854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.284854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.284854 (E_RNA) where: Base-Base interactions energy: -400.713 where: short stacking energy: -154.646 Base-Backbone interact. energy: -0.110 local terms energy: -155.904934 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -563.728084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.728084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.728084 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.003 local terms energy: -154.533062 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -550.896066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.896066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.896066 (E_RNA) where: Base-Base interactions energy: -393.476 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.002 local terms energy: -157.417657 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -535.549279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.549279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.549279 (E_RNA) where: Base-Base interactions energy: -388.924 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.019 local terms energy: -146.605605 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -529.720011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.720011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.720011 (E_RNA) where: Base-Base interactions energy: -384.331 where: short stacking energy: -142.403 Base-Backbone interact. energy: -0.196 local terms energy: -145.193430 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -44.417 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: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -518.707644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.707644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.707644 (E_RNA) where: Base-Base interactions energy: -383.420 where: short stacking energy: -146.582 Base-Backbone interact. energy: -0.064 local terms energy: -135.223750 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -43.176 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: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -506.457844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.457844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.457844 (E_RNA) where: Base-Base interactions energy: -367.645 where: short stacking energy: -143.339 Base-Backbone interact. energy: 0.311 local terms energy: -139.383781 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -480.002487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.002487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.002487 (E_RNA) where: Base-Base interactions energy: -342.841 where: short stacking energy: -128.241 Base-Backbone interact. energy: 0.405 local terms energy: -137.566249 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -479.668413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.668413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.668413 (E_RNA) where: Base-Base interactions energy: -352.051 where: short stacking energy: -131.990 Base-Backbone interact. energy: -0.006 local terms energy: -127.611594 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -42.062 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: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -374.380587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.380587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.380587 (E_RNA) where: Base-Base interactions energy: -263.764 where: short stacking energy: -103.620 Base-Backbone interact. energy: -1.687 local terms energy: -108.929540 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -19.340 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 20463768 moves confirmed later: 22549848 all moves confirmed: 43013616 percent of confirmed moves: 5.376702 current total energy: -503.117001 recalc. total energy: -503.117001 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 20250717 moves confirmed later: 22304190 all moves confirmed: 42554907 percent of confirmed moves: 5.319363 current total energy: -525.070539 recalc. total energy: -525.070539 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 26645653 moves confirmed later: 30580577 all moves confirmed: 57226230 percent of confirmed moves: 7.153279 current total energy: -516.326562 recalc. total energy: -516.326562 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 18153102 moves confirmed later: 19530376 all moves confirmed: 37683478 percent of confirmed moves: 4.710435 current total energy: -520.469715 recalc. total energy: -520.469715 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 31502353 moves confirmed later: 36812868 all moves confirmed: 68315221 percent of confirmed moves: 8.539403 current total energy: -461.036603 recalc. total energy: -461.036603 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 18237521 moves confirmed later: 19738534 all moves confirmed: 37976055 percent of confirmed moves: 4.747007 current total energy: -467.292652 recalc. total energy: -467.292652 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 26199107 moves confirmed later: 30018000 all moves confirmed: 56217107 percent of confirmed moves: 7.027138 current total energy: -404.388184 recalc. total energy: -404.388184 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 20344303 moves confirmed later: 22480521 all moves confirmed: 42824824 percent of confirmed moves: 5.353103 current total energy: -439.521232 recalc. total energy: -439.521232 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 23284452 moves confirmed later: 26323488 all moves confirmed: 49607940 percent of confirmed moves: 6.200992 current total energy: -423.863077 recalc. total energy: -423.863077 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 45268387 moves confirmed later: 54556020 all moves confirmed: 99824407 percent of confirmed moves: 12.478051 current total energy: -262.591931 recalc. total energy: -262.591931 out arg RESULTS//1/siRNA_1_cd163_human-036467ed_01 Time of doing 8000000 iterations: 3350.518 seconds