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_PROK2-2fc888bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-2fc888bb/inputs/seq.fa: 2 curr_seq: _AGCAGUAGCGGGGCACAGCGC_ curr_seq: _GCUGUGCCCCGCUACUGCUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCAGUAGCGGGGCACAGCGC chainId: B, chainSeq: GCUGUGCCCCGCUACUGCUAC 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_PROK2-2fc888bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-2fc888bb/inputs/seq.fa: 2 curr_seq: _AGCAGUAGCGGGGCACAGCGC_ curr_seq: _GCUGUGCCCCGCUACUGCUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCAGUAGCGGGGCACAGCGC chainId: B, chainSeq: GCUGUGCCCCGCUACUGCUAC 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_PROK2-2fc888bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-2fc888bb/inputs/seq.fa: 2 curr_seq: _AGCAGUAGCGGGGCACAGCGC_ curr_seq: _GCUGUGCCCCGCUACUGCUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCAGUAGCGGGGCACAGCGC chainId: B, chainSeq: GCUGUGCCCCGCUACUGCUAC 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_PROK2-2fc888bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-2fc888bb/inputs/seq.fa: 2 curr_seq: _AGCAGUAGCGGGGCACAGCGC_ curr_seq: _GCUGUGCCCCGCUACUGCUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCAGUAGCGGGGCACAGCGC chainId: B, chainSeq: GCUGUGCCCCGCUACUGCUAC 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_PROK2-2fc888bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-2fc888bb/inputs/seq.fa: 2 curr_seq: _AGCAGUAGCGGGGCACAGCGC_ curr_seq: _GCUGUGCCCCGCUACUGCUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCAGUAGCGGGGCACAGCGC chainId: B, chainSeq: GCUGUGCCCCGCUACUGCUAC 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_PROK2-2fc888bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-2fc888bb/inputs/seq.fa: 2 curr_seq: _AGCAGUAGCGGGGCACAGCGC_ curr_seq: _GCUGUGCCCCGCUACUGCUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCAGUAGCGGGGCACAGCGC chainId: B, chainSeq: GCUGUGCCCCGCUACUGCUAC 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_PROK2-2fc888bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-2fc888bb/inputs/seq.fa: 2 curr_seq: _AGCAGUAGCGGGGCACAGCGC_ curr_seq: _GCUGUGCCCCGCUACUGCUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCAGUAGCGGGGCACAGCGC chainId: B, chainSeq: GCUGUGCCCCGCUACUGCUAC 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_PROK2-2fc888bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-2fc888bb/inputs/seq.fa: 2 curr_seq: _AGCAGUAGCGGGGCACAGCGC_ curr_seq: _GCUGUGCCCCGCUACUGCUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCAGUAGCGGGGCACAGCGC chainId: B, chainSeq: GCUGUGCCCCGCUACUGCUAC 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_PROK2-2fc888bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-2fc888bb/inputs/seq.fa: 2 curr_seq: _AGCAGUAGCGGGGCACAGCGC_ curr_seq: _GCUGUGCCCCGCUACUGCUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCAGUAGCGGGGCACAGCGC chainId: B, chainSeq: GCUGUGCCCCGCUACUGCUAC 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_PROK2-2fc888bb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-2fc888bb/inputs/seq.fa: 2 curr_seq: _AGCAGUAGCGGGGCACAGCGC_ curr_seq: _GCUGUGCCCCGCUACUGCUAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCAGUAGCGGGGCACAGCGC chainId: B, chainSeq: GCUGUGCCCCGCUACUGCUAC 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: -100.350259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.350259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.350259 (E_RNA) where: Base-Base interactions energy: -4.865 where: short stacking energy: -4.865 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: 68.785 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -100.350259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.350259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.350259 (E_RNA) where: Base-Base interactions energy: -4.865 where: short stacking energy: -4.865 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: 68.785 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -100.350259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.350259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.350259 (E_RNA) where: Base-Base interactions energy: -4.865 where: short stacking energy: -4.865 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: 68.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -100.350259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.350259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.350259 (E_RNA) where: Base-Base interactions energy: -4.865 where: short stacking energy: -4.865 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: 68.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -100.350259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.350259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.350259 (E_RNA) where: Base-Base interactions energy: -4.865 where: short stacking energy: -4.865 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: 68.785 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -100.350259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.350259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.350259 (E_RNA) where: Base-Base interactions energy: -4.865 where: short stacking energy: -4.865 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: 68.785 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -100.350259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.350259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.350259 (E_RNA) where: Base-Base interactions energy: -4.865 where: short stacking energy: -4.865 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: 68.785 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -100.350259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.350259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.350259 (E_RNA) where: Base-Base interactions energy: -4.865 where: short stacking energy: -4.865 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: 68.785 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -100.350259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.350259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.350259 (E_RNA) where: Base-Base interactions energy: -4.865 where: short stacking energy: -4.865 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: 68.785 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -100.350259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.350259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.350259 (E_RNA) where: Base-Base interactions energy: -4.865 where: short stacking energy: -4.865 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: 68.785 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -237.667112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.667112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.667112 (E_RNA) where: Base-Base interactions energy: -114.159 where: short stacking energy: -104.310 Base-Backbone interact. energy: -0.107 local terms energy: -123.401439 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -22.530 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -283.837824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.837824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.837824 (E_RNA) where: Base-Base interactions energy: -151.609 where: short stacking energy: -108.993 Base-Backbone interact. energy: -0.061 local terms energy: -132.167259 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -209.824304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.824304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.824304 (E_RNA) where: Base-Base interactions energy: -85.938 where: short stacking energy: -83.366 Base-Backbone interact. energy: -0.433 local terms energy: -123.453414 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -20.951 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -217.943159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.943159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.943159 (E_RNA) where: Base-Base interactions energy: -106.899 where: short stacking energy: -104.620 Base-Backbone interact. energy: -0.157 local terms energy: -110.887687 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -198.419284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.419284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.419284 (E_RNA) where: Base-Base interactions energy: -85.135 where: short stacking energy: -77.814 Base-Backbone interact. energy: -0.233 local terms energy: -113.051368 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -16.211 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -208.525036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.525036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.525036 (E_RNA) where: Base-Base interactions energy: -88.790 where: short stacking energy: -88.790 Base-Backbone interact. energy: -0.110 local terms energy: -120.784746 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -195.123664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.123664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.123664 (E_RNA) where: Base-Base interactions energy: -95.866 where: short stacking energy: -66.481 Base-Backbone interact. energy: -0.438 local terms energy: -98.819935 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -8.185 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -169.434090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.434090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.434090 (E_RNA) where: Base-Base interactions energy: -78.285 where: short stacking energy: -62.942 Base-Backbone interact. energy: -1.516 local terms energy: -91.255002 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -152.972143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.972143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.972143 (E_RNA) where: Base-Base interactions energy: -55.608 where: short stacking energy: -41.581 Base-Backbone interact. energy: 1.501 local terms energy: -100.942292 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -135.506320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.506320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.506320 (E_RNA) where: Base-Base interactions energy: -55.335 where: short stacking energy: -54.921 Base-Backbone interact. energy: 0.473 local terms energy: -80.644818 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -253.246488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.246488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.246488 (E_RNA) where: Base-Base interactions energy: -119.767 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.090 local terms energy: -133.389982 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -270.856956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.856956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.856956 (E_RNA) where: Base-Base interactions energy: -142.573 where: short stacking energy: -102.840 Base-Backbone interact. energy: -0.540 local terms energy: -127.744600 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -20.743 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -228.967715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.967715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.967715 (E_RNA) where: Base-Base interactions energy: -115.208 where: short stacking energy: -95.798 Base-Backbone interact. energy: -1.523 local terms energy: -112.237441 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -278.681047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.681047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.681047 (E_RNA) where: Base-Base interactions energy: -169.359 where: short stacking energy: -96.522 Base-Backbone interact. energy: 0.483 local terms energy: -109.805289 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -16.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -187.096341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.096341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.096341 (E_RNA) where: Base-Base interactions energy: -74.059 where: short stacking energy: -62.035 Base-Backbone interact. energy: 1.041 local terms energy: -114.573450 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -211.358206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.358206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.358206 (E_RNA) where: Base-Base interactions energy: -107.089 where: short stacking energy: -75.663 Base-Backbone interact. energy: -0.166 local terms energy: -104.103150 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -202.056134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.056134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.056134 (E_RNA) where: Base-Base interactions energy: -85.146 where: short stacking energy: -67.035 Base-Backbone interact. energy: 0.090 local terms energy: -116.999768 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -155.497191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.497191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.497191 (E_RNA) where: Base-Base interactions energy: -71.978 where: short stacking energy: -62.449 Base-Backbone interact. energy: -0.438 local terms energy: -83.081399 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -17.571 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -180.069386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.069386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.069386 (E_RNA) where: Base-Base interactions energy: -100.237 where: short stacking energy: -51.170 Base-Backbone interact. energy: -1.617 local terms energy: -81.297539 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -138.978026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.978026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.978026 (E_RNA) where: Base-Base interactions energy: -59.908 where: short stacking energy: -41.878 Base-Backbone interact. energy: 1.333 local terms energy: -80.402641 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -290.262094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.262094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.262094 (E_RNA) where: Base-Base interactions energy: -175.934 where: short stacking energy: -92.675 Base-Backbone interact. energy: 0.070 local terms energy: -114.397866 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -279.938472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.938472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.938472 (E_RNA) where: Base-Base interactions energy: -155.469 where: short stacking energy: -107.121 Base-Backbone interact. energy: -1.043 local terms energy: -123.426836 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -19.551 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -368.407322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.407322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.407322 (E_RNA) where: Base-Base interactions energy: -245.718 where: short stacking energy: -102.819 Base-Backbone interact. energy: -0.668 local terms energy: -122.021985 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -222.299910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.299910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.299910 (E_RNA) where: Base-Base interactions energy: -111.261 where: short stacking energy: -91.068 Base-Backbone interact. energy: 0.646 local terms energy: -111.684494 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -237.052445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.052445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.052445 (E_RNA) where: Base-Base interactions energy: -139.271 where: short stacking energy: -85.022 Base-Backbone interact. energy: -0.482 local terms energy: -97.299776 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -12.121 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -266.957432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.957432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.957432 (E_RNA) where: Base-Base interactions energy: -148.880 where: short stacking energy: -86.748 Base-Backbone interact. energy: -0.195 local terms energy: -117.881702 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -181.562092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.562092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.562092 (E_RNA) where: Base-Base interactions energy: -78.524 where: short stacking energy: -74.483 Base-Backbone interact. energy: -0.130 local terms energy: -104.069014 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -307.491802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.491802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.491802 (E_RNA) where: Base-Base interactions energy: -201.029 where: short stacking energy: -87.237 Base-Backbone interact. energy: -1.659 local terms energy: -104.803710 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -11.296 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: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -213.494350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.494350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.494350 (E_RNA) where: Base-Base interactions energy: -113.927 where: short stacking energy: -72.699 Base-Backbone interact. energy: -1.449 local terms energy: -98.118495 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -14.464 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: 4 Temperature: 1.350000 Total energy: -135.585136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.585136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.585136 (E_RNA) where: Base-Base interactions energy: -63.942 where: short stacking energy: -45.809 Base-Backbone interact. energy: -0.266 local terms energy: -71.377135 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -3.964 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -347.169373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.169373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.169373 (E_RNA) where: Base-Base interactions energy: -215.353 where: short stacking energy: -130.493 Base-Backbone interact. energy: -1.221 local terms energy: -130.595532 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -396.394051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.394051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.394051 (E_RNA) where: Base-Base interactions energy: -270.203 where: short stacking energy: -105.866 Base-Backbone interact. energy: -0.454 local terms energy: -125.831495 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -322.883435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.883435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.883435 (E_RNA) where: Base-Base interactions energy: -204.364 where: short stacking energy: -106.781 Base-Backbone interact. energy: -0.239 local terms energy: -118.279953 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -20.628 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: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -250.391106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.391106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.391106 (E_RNA) where: Base-Base interactions energy: -132.001 where: short stacking energy: -79.290 Base-Backbone interact. energy: -0.112 local terms energy: -118.278370 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -295.468950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.468950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.468950 (E_RNA) where: Base-Base interactions energy: -180.085 where: short stacking energy: -101.168 Base-Backbone interact. energy: -1.705 local terms energy: -113.679480 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -284.686893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.686893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.686893 (E_RNA) where: Base-Base interactions energy: -160.355 where: short stacking energy: -81.921 Base-Backbone interact. energy: -0.003 local terms energy: -124.328918 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -186.147904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.147904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.147904 (E_RNA) where: Base-Base interactions energy: -97.472 where: short stacking energy: -73.964 Base-Backbone interact. energy: -0.367 local terms energy: -88.308353 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -6.890 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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -301.154208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.154208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.154208 (E_RNA) where: Base-Base interactions energy: -191.259 where: short stacking energy: -83.808 Base-Backbone interact. energy: -0.279 local terms energy: -109.616335 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -14.286 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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -224.413897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.413897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.413897 (E_RNA) where: Base-Base interactions energy: -128.242 where: short stacking energy: -85.890 Base-Backbone interact. energy: -0.302 local terms energy: -95.870074 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -146.282898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.282898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.282898 (E_RNA) where: Base-Base interactions energy: -67.426 where: short stacking energy: -43.756 Base-Backbone interact. energy: 0.096 local terms energy: -78.952921 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: 1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -423.453590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.453590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.453590 (E_RNA) where: Base-Base interactions energy: -288.962 where: short stacking energy: -126.052 Base-Backbone interact. energy: -0.199 local terms energy: -134.342576 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -329.689465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.689465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.689465 (E_RNA) where: Base-Base interactions energy: -203.786 where: short stacking energy: -108.145 Base-Backbone interact. energy: 0.036 local terms energy: -125.939754 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -21.354 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: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -297.407187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.407187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.407187 (E_RNA) where: Base-Base interactions energy: -169.053 where: short stacking energy: -97.228 Base-Backbone interact. energy: -0.037 local terms energy: -128.317857 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -268.561627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.561627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.561627 (E_RNA) where: Base-Base interactions energy: -156.541 where: short stacking energy: -88.380 Base-Backbone interact. energy: -0.253 local terms energy: -111.767565 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -12.876 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: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -354.841500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.841500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.841500 (E_RNA) where: Base-Base interactions energy: -238.548 where: short stacking energy: -119.985 Base-Backbone interact. energy: -0.012 local terms energy: -116.281939 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -300.710352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.710352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.710352 (E_RNA) where: Base-Base interactions energy: -194.049 where: short stacking energy: -86.216 Base-Backbone interact. energy: -0.204 local terms energy: -107.768105 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -305.772697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.772697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.772697 (E_RNA) where: Base-Base interactions energy: -192.404 where: short stacking energy: -88.084 Base-Backbone interact. energy: 1.864 local terms energy: -115.233023 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -234.532806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.532806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.532806 (E_RNA) where: Base-Base interactions energy: -136.363 where: short stacking energy: -76.360 Base-Backbone interact. energy: -0.672 local terms energy: -97.497726 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -7.733 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -217.404601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.404601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.404601 (E_RNA) where: Base-Base interactions energy: -135.025 where: short stacking energy: -59.646 Base-Backbone interact. energy: -0.717 local terms energy: -81.662671 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -0.876 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -144.575257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.575257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.575257 (E_RNA) where: Base-Base interactions energy: -63.598 where: short stacking energy: -49.569 Base-Backbone interact. energy: -0.812 local terms energy: -80.164875 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -434.448645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.448645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.448645 (E_RNA) where: Base-Base interactions energy: -289.451 where: short stacking energy: -126.370 Base-Backbone interact. energy: -0.010 local terms energy: -144.987646 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -31.035 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: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -378.291712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.291712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.291712 (E_RNA) where: Base-Base interactions energy: -232.820 where: short stacking energy: -122.451 Base-Backbone interact. energy: -0.915 local terms energy: -144.557496 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -26.212 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -300.495643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.495643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.495643 (E_RNA) where: Base-Base interactions energy: -187.836 where: short stacking energy: -88.831 Base-Backbone interact. energy: -0.122 local terms energy: -112.537281 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -16.146 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -368.316749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.316749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.316749 (E_RNA) where: Base-Base interactions energy: -250.317 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.647 local terms energy: -117.353331 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -21.031 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: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -255.897538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.897538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.897538 (E_RNA) where: Base-Base interactions energy: -137.515 where: short stacking energy: -88.725 Base-Backbone interact. energy: -0.168 local terms energy: -118.213919 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -333.982178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.982178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.982178 (E_RNA) where: Base-Base interactions energy: -232.851 where: short stacking energy: -82.620 Base-Backbone interact. energy: 0.694 local terms energy: -101.824557 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -283.620357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.620357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.620357 (E_RNA) where: Base-Base interactions energy: -172.658 where: short stacking energy: -94.301 Base-Backbone interact. energy: -0.203 local terms energy: -110.759390 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -21.918 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -226.525484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.525484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.525484 (E_RNA) where: Base-Base interactions energy: -138.345 where: short stacking energy: -75.233 Base-Backbone interact. energy: -0.914 local terms energy: -87.265908 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -4.973 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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -211.381749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.381749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.381749 (E_RNA) where: Base-Base interactions energy: -124.251 where: short stacking energy: -64.936 Base-Backbone interact. energy: 0.542 local terms energy: -87.673202 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -135.802772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.802772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.802772 (E_RNA) where: Base-Base interactions energy: -54.667 where: short stacking energy: -48.243 Base-Backbone interact. energy: -0.459 local terms energy: -80.676565 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -0.251 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: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -445.314189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.314189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.314189 (E_RNA) where: Base-Base interactions energy: -299.757 where: short stacking energy: -127.012 Base-Backbone interact. energy: 0.461 local terms energy: -146.018393 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -372.364214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.364214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.364214 (E_RNA) where: Base-Base interactions energy: -247.321 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.078 local terms energy: -124.965464 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -27.483 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: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -382.681713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.681713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.681713 (E_RNA) where: Base-Base interactions energy: -264.127 where: short stacking energy: -127.875 Base-Backbone interact. energy: -0.296 local terms energy: -118.258487 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -313.686640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.686640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.686640 (E_RNA) where: Base-Base interactions energy: -195.589 where: short stacking energy: -106.436 Base-Backbone interact. energy: -0.216 local terms energy: -117.881915 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -16.413 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: 8 Temperature: 1.100000 Total energy: -343.871154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.871154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.871154 (E_RNA) where: Base-Base interactions energy: -239.002 where: short stacking energy: -106.457 Base-Backbone interact. energy: -0.505 local terms energy: -104.364697 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -20.013 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: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -257.392344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.392344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.392344 (E_RNA) where: Base-Base interactions energy: -144.335 where: short stacking energy: -95.649 Base-Backbone interact. energy: -0.117 local terms energy: -112.940342 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -19.335 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -264.004824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.004824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.004824 (E_RNA) where: Base-Base interactions energy: -152.015 where: short stacking energy: -86.873 Base-Backbone interact. energy: -0.348 local terms energy: -114.012164 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -267.270912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.270912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.270912 (E_RNA) where: Base-Base interactions energy: -165.607 where: short stacking energy: -84.577 Base-Backbone interact. energy: -0.445 local terms energy: -101.219219 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -218.861718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.861718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.861718 (E_RNA) where: Base-Base interactions energy: -124.592 where: short stacking energy: -70.862 Base-Backbone interact. energy: -0.725 local terms energy: -93.544329 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -158.715476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.715476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.715476 (E_RNA) where: Base-Base interactions energy: -64.820 where: short stacking energy: -40.933 Base-Backbone interact. energy: -1.367 local terms energy: -92.528569 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -431.886437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.886437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.886437 (E_RNA) where: Base-Base interactions energy: -305.042 where: short stacking energy: -130.804 Base-Backbone interact. energy: 0.652 local terms energy: -127.495773 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -26.966 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: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -393.315692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.315692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.315692 (E_RNA) where: Base-Base interactions energy: -259.142 where: short stacking energy: -119.282 Base-Backbone interact. energy: -1.356 local terms energy: -132.818442 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -381.961513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.961513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.961513 (E_RNA) where: Base-Base interactions energy: -253.356 where: short stacking energy: -117.673 Base-Backbone interact. energy: -0.885 local terms energy: -127.719607 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -381.752870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.752870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.752870 (E_RNA) where: Base-Base interactions energy: -259.558 where: short stacking energy: -116.567 Base-Backbone interact. energy: 0.308 local terms energy: -122.503308 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -21.352 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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -288.455734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.455734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.455734 (E_RNA) where: Base-Base interactions energy: -189.448 where: short stacking energy: -79.460 Base-Backbone interact. energy: -0.190 local terms energy: -98.817928 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -13.651 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: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -284.754040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.754040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.754040 (E_RNA) where: Base-Base interactions energy: -191.796 where: short stacking energy: -99.834 Base-Backbone interact. energy: -0.428 local terms energy: -92.529727 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -16.791 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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -266.079689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.079689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.079689 (E_RNA) where: Base-Base interactions energy: -171.471 where: short stacking energy: -99.596 Base-Backbone interact. energy: 2.982 local terms energy: -99.048801 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -248.724593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.724593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.724593 (E_RNA) where: Base-Base interactions energy: -151.374 where: short stacking energy: -84.722 Base-Backbone interact. energy: -0.290 local terms energy: -97.061004 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -15.292 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -201.306207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.306207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.306207 (E_RNA) where: Base-Base interactions energy: -112.828 where: short stacking energy: -51.656 Base-Backbone interact. energy: 0.477 local terms energy: -88.955248 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -3.574 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: 9 Temperature: 1.350000 Total energy: -155.535344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.535344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.535344 (E_RNA) where: Base-Base interactions energy: -72.574 where: short stacking energy: -33.422 Base-Backbone interact. energy: 2.663 local terms energy: -85.738613 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -432.139458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.139458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.139458 (E_RNA) where: Base-Base interactions energy: -302.289 where: short stacking energy: -122.958 Base-Backbone interact. energy: 1.020 local terms energy: -130.871157 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -25.463 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: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -412.567444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.567444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.567444 (E_RNA) where: Base-Base interactions energy: -277.395 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.270 local terms energy: -134.901658 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -23.376 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: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -399.000519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.000519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.000519 (E_RNA) where: Base-Base interactions energy: -277.679 where: short stacking energy: -131.644 Base-Backbone interact. energy: -0.459 local terms energy: -120.862578 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -27.553 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -439.690332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.690332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.690332 (E_RNA) where: Base-Base interactions energy: -324.170 where: short stacking energy: -131.928 Base-Backbone interact. energy: -1.330 local terms energy: -114.190000 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -350.634804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.634804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.634804 (E_RNA) where: Base-Base interactions energy: -234.701 where: short stacking energy: -103.057 Base-Backbone interact. energy: -0.594 local terms energy: -115.340786 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -272.166236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.166236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.166236 (E_RNA) where: Base-Base interactions energy: -168.769 where: short stacking energy: -87.523 Base-Backbone interact. energy: -0.018 local terms energy: -103.378883 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -15.224 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: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -300.673190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.673190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.673190 (E_RNA) where: Base-Base interactions energy: -188.512 where: short stacking energy: -77.132 Base-Backbone interact. energy: -1.546 local terms energy: -110.615060 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -13.498 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: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -235.002270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.002270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.002270 (E_RNA) where: Base-Base interactions energy: -128.511 where: short stacking energy: -69.290 Base-Backbone interact. energy: -1.133 local terms energy: -105.357628 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -12.866 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: 10 Temperature: 1.300000 Total energy: -185.641798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.641798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.641798 (E_RNA) where: Base-Base interactions energy: -97.373 where: short stacking energy: -57.414 Base-Backbone interact. energy: 0.006 local terms energy: -88.274360 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -13.373 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -142.120721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.120721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.120721 (E_RNA) where: Base-Base interactions energy: -55.903 where: short stacking energy: -50.662 Base-Backbone interact. energy: -0.566 local terms energy: -85.651864 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: 0.195 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: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -461.385740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.385740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.385740 (E_RNA) where: Base-Base interactions energy: -321.408 where: short stacking energy: -136.484 Base-Backbone interact. energy: -0.119 local terms energy: -139.858391 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -28.998 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: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -441.987820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.987820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.987820 (E_RNA) where: Base-Base interactions energy: -304.396 where: short stacking energy: -132.985 Base-Backbone interact. energy: -1.155 local terms energy: -136.436686 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -32.944 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: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -388.676602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.676602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.676602 (E_RNA) where: Base-Base interactions energy: -263.407 where: short stacking energy: -114.130 Base-Backbone interact. energy: -0.467 local terms energy: -124.803412 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -25.961 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: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -456.617592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.617592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.617592 (E_RNA) where: Base-Base interactions energy: -325.362 where: short stacking energy: -125.852 Base-Backbone interact. energy: -0.122 local terms energy: -131.133527 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -27.124 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -390.022934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.022934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.022934 (E_RNA) where: Base-Base interactions energy: -264.387 where: short stacking energy: -117.628 Base-Backbone interact. energy: -0.219 local terms energy: -125.417371 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -299.135424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.135424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.135424 (E_RNA) where: Base-Base interactions energy: -190.088 where: short stacking energy: -98.119 Base-Backbone interact. energy: -0.265 local terms energy: -111.990999 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -281.283040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.283040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.283040 (E_RNA) where: Base-Base interactions energy: -173.772 where: short stacking energy: -78.089 Base-Backbone interact. energy: -1.119 local terms energy: -106.392129 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -11.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -228.879140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.879140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.879140 (E_RNA) where: Base-Base interactions energy: -129.465 where: short stacking energy: -67.674 Base-Backbone interact. energy: -0.354 local terms energy: -99.060429 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -10.467 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: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -152.162472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.162472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.162472 (E_RNA) where: Base-Base interactions energy: -65.014 where: short stacking energy: -51.109 Base-Backbone interact. energy: 0.085 local terms energy: -87.233462 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -14.215 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: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -130.258464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.258464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.258464 (E_RNA) where: Base-Base interactions energy: -52.690 where: short stacking energy: -43.760 Base-Backbone interact. energy: 1.587 local terms energy: -79.155716 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: 5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -503.053802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.053802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.053802 (E_RNA) where: Base-Base interactions energy: -349.676 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.618 local terms energy: -152.759589 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -38.357 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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -436.371795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.371795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.371795 (E_RNA) where: Base-Base interactions energy: -298.800 where: short stacking energy: -135.294 Base-Backbone interact. energy: 0.175 local terms energy: -137.746633 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -25.419 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: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -485.889939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.889939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.889939 (E_RNA) where: Base-Base interactions energy: -342.233 where: short stacking energy: -133.113 Base-Backbone interact. energy: -0.767 local terms energy: -142.889581 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -415.136984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.136984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.136984 (E_RNA) where: Base-Base interactions energy: -285.179 where: short stacking energy: -130.325 Base-Backbone interact. energy: -0.849 local terms energy: -129.109095 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -33.305 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: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -363.150068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.150068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.150068 (E_RNA) where: Base-Base interactions energy: -241.254 where: short stacking energy: -113.131 Base-Backbone interact. energy: 0.408 local terms energy: -122.373930 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -351.262814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.262814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.262814 (E_RNA) where: Base-Base interactions energy: -234.931 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.225 local terms energy: -116.107509 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -19.849 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: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -259.649555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.649555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.649555 (E_RNA) where: Base-Base interactions energy: -165.575 where: short stacking energy: -87.595 Base-Backbone interact. energy: -0.229 local terms energy: -95.090513 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -177.027300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.027300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.027300 (E_RNA) where: Base-Base interactions energy: -83.161 where: short stacking energy: -63.485 Base-Backbone interact. energy: 2.099 local terms energy: -96.384129 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -7.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -165.391305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.391305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.391305 (E_RNA) where: Base-Base interactions energy: -79.394 where: short stacking energy: -39.923 Base-Backbone interact. energy: -0.937 local terms energy: -85.060309 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: 5.658 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: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -145.960087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.960087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.960087 (E_RNA) where: Base-Base interactions energy: -55.839 where: short stacking energy: -41.976 Base-Backbone interact. energy: -0.305 local terms energy: -89.815494 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -1.996 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: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -517.061339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.061339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.061339 (E_RNA) where: Base-Base interactions energy: -360.497 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.025 local terms energy: -156.538649 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -42.555 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: 13 Temperature: 0.950000 Total energy: -517.421446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.421446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.421446 (E_RNA) where: Base-Base interactions energy: -379.201 where: short stacking energy: -151.678 Base-Backbone interact. energy: -0.330 local terms energy: -137.889853 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -34.923 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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -446.203149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.203149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.203149 (E_RNA) where: Base-Base interactions energy: -314.579 where: short stacking energy: -127.297 Base-Backbone interact. energy: -1.191 local terms energy: -130.433302 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -377.265486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.265486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.265486 (E_RNA) where: Base-Base interactions energy: -253.251 where: short stacking energy: -125.288 Base-Backbone interact. energy: 0.588 local terms energy: -124.602511 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -33.521 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: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -393.315286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.315286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.315286 (E_RNA) where: Base-Base interactions energy: -279.830 where: short stacking energy: -131.993 Base-Backbone interact. energy: -0.939 local terms energy: -112.546346 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -30.856 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: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -334.589012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.589012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.589012 (E_RNA) where: Base-Base interactions energy: -219.289 where: short stacking energy: -102.985 Base-Backbone interact. energy: 0.518 local terms energy: -115.817457 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -258.486614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.486614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.486614 (E_RNA) where: Base-Base interactions energy: -156.416 where: short stacking energy: -72.845 Base-Backbone interact. energy: 1.615 local terms energy: -104.127760 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -10.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -154.511052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.511052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.511052 (E_RNA) where: Base-Base interactions energy: -58.757 where: short stacking energy: -39.597 Base-Backbone interact. energy: -0.928 local terms energy: -94.826072 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -2.329 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -150.005123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.005123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.005123 (E_RNA) where: Base-Base interactions energy: -69.421 where: short stacking energy: -42.888 Base-Backbone interact. energy: -0.800 local terms energy: -79.783752 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: 8.279 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: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -141.311732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.311732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.311732 (E_RNA) where: Base-Base interactions energy: -72.785 where: short stacking energy: -33.526 Base-Backbone interact. energy: 1.900 local terms energy: -70.427546 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: 8.039 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: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -521.923625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.923625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.923625 (E_RNA) where: Base-Base interactions energy: -374.060 where: short stacking energy: -152.506 Base-Backbone interact. energy: -0.475 local terms energy: -147.388330 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -40.475 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: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -506.744688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.744688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.744688 (E_RNA) where: Base-Base interactions energy: -355.759 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.359 local terms energy: -150.626380 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -38.864 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: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -445.948633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.948633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.948633 (E_RNA) where: Base-Base interactions energy: -306.705 where: short stacking energy: -128.805 Base-Backbone interact. energy: -0.059 local terms energy: -139.501887 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -366.065160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.065160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.065160 (E_RNA) where: Base-Base interactions energy: -238.350 where: short stacking energy: -111.177 Base-Backbone interact. energy: -0.517 local terms energy: -127.198167 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -20.690 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: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -393.847505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.847505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.847505 (E_RNA) where: Base-Base interactions energy: -270.738 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.591 local terms energy: -122.824137 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -409.880811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.880811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.880811 (E_RNA) where: Base-Base interactions energy: -285.653 where: short stacking energy: -110.166 Base-Backbone interact. energy: -0.700 local terms energy: -123.526989 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -229.807087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.807087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.807087 (E_RNA) where: Base-Base interactions energy: -117.276 where: short stacking energy: -59.826 Base-Backbone interact. energy: 0.553 local terms energy: -113.083938 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -15.695 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: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -149.432272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.432272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.432272 (E_RNA) where: Base-Base interactions energy: -63.729 where: short stacking energy: -53.934 Base-Backbone interact. energy: -0.565 local terms energy: -85.885602 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: 0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -158.044060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.044060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.044060 (E_RNA) where: Base-Base interactions energy: -79.612 where: short stacking energy: -52.721 Base-Backbone interact. energy: -0.370 local terms energy: -78.062014 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: 0.983 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -147.806692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.806692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.806692 (E_RNA) where: Base-Base interactions energy: -65.246 where: short stacking energy: -46.142 Base-Backbone interact. energy: -0.111 local terms energy: -82.450275 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -5.635 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: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -527.481422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.481422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.481422 (E_RNA) where: Base-Base interactions energy: -383.211 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.222 local terms energy: -144.048499 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -32.675 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: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -522.591057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.591057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.591057 (E_RNA) where: Base-Base interactions energy: -377.448 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.521 local terms energy: -144.622241 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -40.433 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: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -420.679802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.679802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.679802 (E_RNA) where: Base-Base interactions energy: -288.960 where: short stacking energy: -111.744 Base-Backbone interact. energy: -0.409 local terms energy: -131.310906 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -22.509 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: 15 Temperature: 1.050000 Total energy: -434.385779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.385779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.385779 (E_RNA) where: Base-Base interactions energy: -298.261 where: short stacking energy: -136.409 Base-Backbone interact. energy: -0.379 local terms energy: -135.746304 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -355.672870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.672870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.672870 (E_RNA) where: Base-Base interactions energy: -249.799 where: short stacking energy: -110.960 Base-Backbone interact. energy: -0.415 local terms energy: -105.458986 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -453.217795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.217795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.217795 (E_RNA) where: Base-Base interactions energy: -325.213 where: short stacking energy: -132.748 Base-Backbone interact. energy: -0.085 local terms energy: -131.463575 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -240.888332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.888332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.888332 (E_RNA) where: Base-Base interactions energy: -153.315 where: short stacking energy: -86.557 Base-Backbone interact. energy: 0.134 local terms energy: -87.707274 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -8.533 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: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -203.158930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.158930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.158930 (E_RNA) where: Base-Base interactions energy: -104.847 where: short stacking energy: -58.639 Base-Backbone interact. energy: -0.989 local terms energy: -97.322659 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -12.093 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: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -169.687731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.687731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.687731 (E_RNA) where: Base-Base interactions energy: -75.222 where: short stacking energy: -43.705 Base-Backbone interact. energy: -0.337 local terms energy: -94.129359 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -3.711 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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -172.617437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.617437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.617437 (E_RNA) where: Base-Base interactions energy: -82.373 where: short stacking energy: -47.675 Base-Backbone interact. energy: -1.262 local terms energy: -88.982281 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -2.823 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: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -524.201366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.201366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.201366 (E_RNA) where: Base-Base interactions energy: -390.866 where: short stacking energy: -150.219 Base-Backbone interact. energy: -0.131 local terms energy: -133.204891 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -516.605439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.605439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.605439 (E_RNA) where: Base-Base interactions energy: -371.302 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.470 local terms energy: -144.833808 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -38.359 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: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -430.217906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.217906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.217906 (E_RNA) where: Base-Base interactions energy: -281.800 where: short stacking energy: -135.014 Base-Backbone interact. energy: -0.646 local terms energy: -147.771447 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -410.876836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.876836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.876836 (E_RNA) where: Base-Base interactions energy: -289.746 where: short stacking energy: -116.811 Base-Backbone interact. energy: -1.672 local terms energy: -119.458733 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -24.677 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: 16 Temperature: 1.100000 Total energy: -476.032681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.032681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.032681 (E_RNA) where: Base-Base interactions energy: -333.684 where: short stacking energy: -133.447 Base-Backbone interact. energy: -1.429 local terms energy: -141.418965 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -341.420736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.420736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.420736 (E_RNA) where: Base-Base interactions energy: -217.007 where: short stacking energy: -101.493 Base-Backbone interact. energy: 1.569 local terms energy: -125.982751 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -263.498346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.498346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.498346 (E_RNA) where: Base-Base interactions energy: -171.618 where: short stacking energy: -76.482 Base-Backbone interact. energy: -0.807 local terms energy: -91.072842 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -195.305617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.305617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.305617 (E_RNA) where: Base-Base interactions energy: -106.259 where: short stacking energy: -62.994 Base-Backbone interact. energy: -0.531 local terms energy: -88.515505 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -5.174 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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -184.210115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.210115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.210115 (E_RNA) where: Base-Base interactions energy: -95.289 where: short stacking energy: -56.736 Base-Backbone interact. energy: -0.619 local terms energy: -88.301737 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -5.346 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: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -138.716472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.716472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.716472 (E_RNA) where: Base-Base interactions energy: -48.040 where: short stacking energy: -47.071 Base-Backbone interact. energy: -0.379 local terms energy: -90.712326 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: 0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -542.870923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.870923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.870923 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -150.498 Base-Backbone interact. energy: 1.141 local terms energy: -141.985519 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -39.211 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: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -512.626391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.626391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.626391 (E_RNA) where: Base-Base interactions energy: -366.357 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.343 local terms energy: -145.926305 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -37.384 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: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -439.062634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.062634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.062634 (E_RNA) where: Base-Base interactions energy: -308.316 where: short stacking energy: -131.469 Base-Backbone interact. energy: -1.315 local terms energy: -129.816770 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -487.349906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.349906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.349906 (E_RNA) where: Base-Base interactions energy: -351.153 where: short stacking energy: -144.288 Base-Backbone interact. energy: -0.532 local terms energy: -135.664815 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -37.402 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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -408.673983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.673983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.673983 (E_RNA) where: Base-Base interactions energy: -286.960 where: short stacking energy: -102.943 Base-Backbone interact. energy: -0.785 local terms energy: -120.929269 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -361.855164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.855164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.855164 (E_RNA) where: Base-Base interactions energy: -244.229 where: short stacking energy: -124.241 Base-Backbone interact. energy: -0.923 local terms energy: -117.847019 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -270.118344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.118344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.118344 (E_RNA) where: Base-Base interactions energy: -163.710 where: short stacking energy: -86.865 Base-Backbone interact. energy: -0.270 local terms energy: -106.734264 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -229.382004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.382004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.382004 (E_RNA) where: Base-Base interactions energy: -122.979 where: short stacking energy: -57.074 Base-Backbone interact. energy: -0.583 local terms energy: -105.820204 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -6.464 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: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -181.074574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.074574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.074574 (E_RNA) where: Base-Base interactions energy: -99.022 where: short stacking energy: -65.408 Base-Backbone interact. energy: 0.488 local terms energy: -82.942692 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -129.042813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.042813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.042813 (E_RNA) where: Base-Base interactions energy: -47.690 where: short stacking energy: -48.076 Base-Backbone interact. energy: -0.389 local terms energy: -80.964059 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: 2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -552.333253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.333253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.333253 (E_RNA) where: Base-Base interactions energy: -401.470 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.378 local terms energy: -150.485228 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -524.209561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.209561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.209561 (E_RNA) where: Base-Base interactions energy: -376.703 where: short stacking energy: -148.759 Base-Backbone interact. energy: -0.872 local terms energy: -146.633693 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -498.328906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.328906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.328906 (E_RNA) where: Base-Base interactions energy: -355.609 where: short stacking energy: -146.147 Base-Backbone interact. energy: -0.244 local terms energy: -142.475791 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -38.498 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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -447.052814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.052814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.052814 (E_RNA) where: Base-Base interactions energy: -315.287 where: short stacking energy: -131.550 Base-Backbone interact. energy: -0.862 local terms energy: -130.904212 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -365.029966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.029966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.029966 (E_RNA) where: Base-Base interactions energy: -241.127 where: short stacking energy: -107.423 Base-Backbone interact. energy: -0.134 local terms energy: -123.768369 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -381.540076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.540076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.540076 (E_RNA) where: Base-Base interactions energy: -260.702 where: short stacking energy: -103.908 Base-Backbone interact. energy: -1.056 local terms energy: -119.782477 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -311.886251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.886251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.886251 (E_RNA) where: Base-Base interactions energy: -202.740 where: short stacking energy: -94.615 Base-Backbone interact. energy: -0.582 local terms energy: -108.563478 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -18.996 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: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -246.617754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.617754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.617754 (E_RNA) where: Base-Base interactions energy: -162.188 where: short stacking energy: -67.940 Base-Backbone interact. energy: -0.723 local terms energy: -83.706913 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -1.779 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: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -159.339101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.339101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.339101 (E_RNA) where: Base-Base interactions energy: -74.175 where: short stacking energy: -64.794 Base-Backbone interact. energy: -0.455 local terms energy: -84.709880 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: 1.247 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: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -159.006666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.006666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.006666 (E_RNA) where: Base-Base interactions energy: -80.154 where: short stacking energy: -47.057 Base-Backbone interact. energy: -0.433 local terms energy: -78.419729 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: 2.679 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: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -553.947401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.947401 (E_RNA) where: Base-Base interactions energy: -401.989 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.402 local terms energy: -151.555876 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -37.193 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: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -513.156753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.156753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.156753 (E_RNA) where: Base-Base interactions energy: -361.582 where: short stacking energy: -156.845 Base-Backbone interact. energy: 0.987 local terms energy: -152.647804 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -512.061562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.061562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.061562 (E_RNA) where: Base-Base interactions energy: -365.407 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.642 local terms energy: -146.012672 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -40.727 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: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -477.669959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.669959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.669959 (E_RNA) where: Base-Base interactions energy: -341.088 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.320 local terms energy: -136.262128 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -41.665 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: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -355.991003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.991003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.991003 (E_RNA) where: Base-Base interactions energy: -242.477 where: short stacking energy: -100.923 Base-Backbone interact. energy: 1.152 local terms energy: -115.154944 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -371.325684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.325684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.325684 (E_RNA) where: Base-Base interactions energy: -254.861 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.128 local terms energy: -116.335888 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -332.641857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.641857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.641857 (E_RNA) where: Base-Base interactions energy: -224.376 where: short stacking energy: -99.040 Base-Backbone interact. energy: -0.146 local terms energy: -108.119079 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -24.280 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: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -237.518341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.518341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.518341 (E_RNA) where: Base-Base interactions energy: -129.866 where: short stacking energy: -71.959 Base-Backbone interact. energy: -2.625 local terms energy: -105.436835 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -161.879692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.879692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.879692 (E_RNA) where: Base-Base interactions energy: -81.584 where: short stacking energy: -59.506 Base-Backbone interact. energy: 3.529 local terms energy: -83.824997 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -138.506189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.506189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.506189 (E_RNA) where: Base-Base interactions energy: -62.128 where: short stacking energy: -60.802 Base-Backbone interact. energy: 1.244 local terms energy: -78.236598 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -558.652944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.652944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.652944 (E_RNA) where: Base-Base interactions energy: -411.169 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.277 local terms energy: -147.207559 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -508.645427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.645427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.645427 (E_RNA) where: Base-Base interactions energy: -357.086 where: short stacking energy: -147.173 Base-Backbone interact. energy: -1.114 local terms energy: -150.444765 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -508.091764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.091764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.091764 (E_RNA) where: Base-Base interactions energy: -356.294 where: short stacking energy: -145.555 Base-Backbone interact. energy: -0.818 local terms energy: -150.979706 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -38.592 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -477.493646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.493646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.493646 (E_RNA) where: Base-Base interactions energy: -334.080 where: short stacking energy: -144.617 Base-Backbone interact. energy: -1.290 local terms energy: -142.416148 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -392.595501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.595501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.595501 (E_RNA) where: Base-Base interactions energy: -257.421 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.154 local terms energy: -135.020805 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -362.145877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.145877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.145877 (E_RNA) where: Base-Base interactions energy: -242.254 where: short stacking energy: -113.920 Base-Backbone interact. energy: 0.007 local terms energy: -119.899155 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -30.296 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: 20 Temperature: 1.200000 Total energy: -328.225048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.225048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.225048 (E_RNA) where: Base-Base interactions energy: -211.803 where: short stacking energy: -91.563 Base-Backbone interact. energy: 0.081 local terms energy: -116.700609 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -224.920429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.920429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.920429 (E_RNA) where: Base-Base interactions energy: -119.559 where: short stacking energy: -78.119 Base-Backbone interact. energy: -0.089 local terms energy: -105.273140 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -145.236034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.236034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.236034 (E_RNA) where: Base-Base interactions energy: -52.523 where: short stacking energy: -45.105 Base-Backbone interact. energy: -0.392 local terms energy: -92.321359 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: 0.831 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: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -155.415407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.415407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.415407 (E_RNA) where: Base-Base interactions energy: -79.519 where: short stacking energy: -37.304 Base-Backbone interact. energy: 0.051 local terms energy: -75.947985 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: 1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -552.525090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.525090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.525090 (E_RNA) where: Base-Base interactions energy: -393.806 where: short stacking energy: -162.699 Base-Backbone interact. energy: 0.854 local terms energy: -159.572525 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -530.462473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.462473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.462473 (E_RNA) where: Base-Base interactions energy: -371.690 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.011 local terms energy: -158.761131 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -496.467797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.467797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.467797 (E_RNA) where: Base-Base interactions energy: -348.654 where: short stacking energy: -153.277 Base-Backbone interact. energy: -0.260 local terms energy: -147.553684 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -36.006 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: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -458.591714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.591714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.591714 (E_RNA) where: Base-Base interactions energy: -317.771 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.418 local terms energy: -140.403195 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -39.275 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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -378.826529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.826529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.826529 (E_RNA) where: Base-Base interactions energy: -252.408 where: short stacking energy: -117.447 Base-Backbone interact. energy: -0.454 local terms energy: -125.964381 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -27.553 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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -362.477074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.477074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.477074 (E_RNA) where: Base-Base interactions energy: -249.476 where: short stacking energy: -110.509 Base-Backbone interact. energy: -1.185 local terms energy: -111.838589 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -388.162879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.162879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.162879 (E_RNA) where: Base-Base interactions energy: -254.762 where: short stacking energy: -130.148 Base-Backbone interact. energy: -1.041 local terms energy: -132.359506 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -32.030 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: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -297.087438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.087438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.087438 (E_RNA) where: Base-Base interactions energy: -186.109 where: short stacking energy: -80.614 Base-Backbone interact. energy: -1.245 local terms energy: -109.733824 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -13.957 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: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -140.589748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.589748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.589748 (E_RNA) where: Base-Base interactions energy: -47.031 where: short stacking energy: -47.031 Base-Backbone interact. energy: -0.134 local terms energy: -93.425090 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -8.954 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: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -179.524494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.524494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.524494 (E_RNA) where: Base-Base interactions energy: -88.979 where: short stacking energy: -66.917 Base-Backbone interact. energy: -0.752 local terms energy: -89.805430 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -529.158678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.158678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.158678 (E_RNA) where: Base-Base interactions energy: -376.700 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.424 local terms energy: -152.034104 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -44.376 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: 22 Temperature: 0.950000 Total energy: -539.723545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.723545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.723545 (E_RNA) where: Base-Base interactions energy: -391.907 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.058 local terms energy: -147.757883 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -39.669 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -482.950238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.950238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.950238 (E_RNA) where: Base-Base interactions energy: -331.907 where: short stacking energy: -155.157 Base-Backbone interact. energy: -1.363 local terms energy: -149.680847 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -467.765019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.765019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.765019 (E_RNA) where: Base-Base interactions energy: -331.968 where: short stacking energy: -142.277 Base-Backbone interact. energy: -1.078 local terms energy: -134.719479 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -377.005118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.005118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.005118 (E_RNA) where: Base-Base interactions energy: -256.322 where: short stacking energy: -122.596 Base-Backbone interact. energy: -1.260 local terms energy: -120.642112 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -373.440901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.440901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.440901 (E_RNA) where: Base-Base interactions energy: -240.708 where: short stacking energy: -101.080 Base-Backbone interact. energy: -3.213 local terms energy: -129.519993 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -23.695 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: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -358.955903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.955903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.955903 (E_RNA) where: Base-Base interactions energy: -239.241 where: short stacking energy: -99.575 Base-Backbone interact. energy: -0.333 local terms energy: -119.381467 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -376.689653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.689653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.689653 (E_RNA) where: Base-Base interactions energy: -254.895 where: short stacking energy: -113.805 Base-Backbone interact. energy: 0.007 local terms energy: -121.801496 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -26.072 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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -210.412439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.412439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.412439 (E_RNA) where: Base-Base interactions energy: -121.778 where: short stacking energy: -76.806 Base-Backbone interact. energy: -0.088 local terms energy: -88.546770 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -137.958484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.958484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.958484 (E_RNA) where: Base-Base interactions energy: -48.148 where: short stacking energy: -44.348 Base-Backbone interact. energy: -0.659 local terms energy: -89.151526 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -534.055199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.055199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.055199 (E_RNA) where: Base-Base interactions energy: -374.169 where: short stacking energy: -148.172 Base-Backbone interact. energy: -1.293 local terms energy: -158.593831 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -538.867343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.867343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.867343 (E_RNA) where: Base-Base interactions energy: -383.882 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.020 local terms energy: -154.964981 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -42.474 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: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -477.685799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.685799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.685799 (E_RNA) where: Base-Base interactions energy: -329.213 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.763 local terms energy: -148.613643 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -477.509808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.509808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.509808 (E_RNA) where: Base-Base interactions energy: -332.115 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.332 local terms energy: -145.062751 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -394.856171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.856171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.856171 (E_RNA) where: Base-Base interactions energy: -263.301 where: short stacking energy: -114.448 Base-Backbone interact. energy: 0.388 local terms energy: -131.943221 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -374.123036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.123036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.123036 (E_RNA) where: Base-Base interactions energy: -244.360 where: short stacking energy: -110.661 Base-Backbone interact. energy: -0.344 local terms energy: -129.419013 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -25.786 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: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -375.315459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.315459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.315459 (E_RNA) where: Base-Base interactions energy: -251.631 where: short stacking energy: -123.719 Base-Backbone interact. energy: -0.322 local terms energy: -123.363321 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -28.133 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: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -391.610118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.610118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.610118 (E_RNA) where: Base-Base interactions energy: -273.821 where: short stacking energy: -101.714 Base-Backbone interact. energy: 2.169 local terms energy: -119.958306 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -22.790 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: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -162.241451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.241451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.241451 (E_RNA) where: Base-Base interactions energy: -81.808 where: short stacking energy: -47.583 Base-Backbone interact. energy: -0.596 local terms energy: -79.838298 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: 3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -147.777791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.777791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.777791 (E_RNA) where: Base-Base interactions energy: -58.629 where: short stacking energy: -38.995 Base-Backbone interact. energy: 0.580 local terms energy: -89.728810 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -1.101 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: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -578.589298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.589298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.589298 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.549 local terms energy: -153.364986 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -43.170 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: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -523.955589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.955589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.955589 (E_RNA) where: Base-Base interactions energy: -369.901 where: short stacking energy: -150.923 Base-Backbone interact. energy: 1.910 local terms energy: -155.964099 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -40.901 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: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -472.184847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.184847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.184847 (E_RNA) where: Base-Base interactions energy: -337.653 where: short stacking energy: -143.061 Base-Backbone interact. energy: -1.620 local terms energy: -132.911963 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -30.676 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: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -462.030235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.030235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.030235 (E_RNA) where: Base-Base interactions energy: -317.579 where: short stacking energy: -146.037 Base-Backbone interact. energy: -0.018 local terms energy: -144.432819 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -33.585 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: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -412.934171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.934171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.934171 (E_RNA) where: Base-Base interactions energy: -270.973 where: short stacking energy: -125.121 Base-Backbone interact. energy: -0.454 local terms energy: -141.507734 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -29.983 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: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -357.771906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.771906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.771906 (E_RNA) where: Base-Base interactions energy: -238.163 where: short stacking energy: -99.230 Base-Backbone interact. energy: -0.686 local terms energy: -119.326441 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -405.818850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.818850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.818850 (E_RNA) where: Base-Base interactions energy: -275.231 where: short stacking energy: -109.408 Base-Backbone interact. energy: -0.354 local terms energy: -130.234455 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -30.469 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: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -343.047336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.047336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.047336 (E_RNA) where: Base-Base interactions energy: -232.488 where: short stacking energy: -109.045 Base-Backbone interact. energy: 0.091 local terms energy: -110.650264 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -28.396 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: 24 Temperature: 1.300000 Total energy: -198.849632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.849632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.849632 (E_RNA) where: Base-Base interactions energy: -112.449 where: short stacking energy: -78.200 Base-Backbone interact. energy: -0.272 local terms energy: -86.128900 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -7.922 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: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -174.078261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.078261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.078261 (E_RNA) where: Base-Base interactions energy: -83.170 where: short stacking energy: -50.700 Base-Backbone interact. energy: -0.065 local terms energy: -90.842825 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -14.376 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: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -577.577619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.577619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.577619 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.004 local terms energy: -161.748726 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -24.795 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: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -523.777969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.777969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.777969 (E_RNA) where: Base-Base interactions energy: -368.708 where: short stacking energy: -146.414 Base-Backbone interact. energy: -0.648 local terms energy: -154.422291 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -478.325270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.325270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.325270 (E_RNA) where: Base-Base interactions energy: -342.308 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.093 local terms energy: -135.924433 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -36.671 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: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -407.037354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.037354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.037354 (E_RNA) where: Base-Base interactions energy: -265.856 where: short stacking energy: -115.416 Base-Backbone interact. energy: -0.706 local terms energy: -140.475658 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -32.060 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: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -452.071312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.071312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.071312 (E_RNA) where: Base-Base interactions energy: -314.467 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.230 local terms energy: -137.374050 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -412.256267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.256267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.256267 (E_RNA) where: Base-Base interactions energy: -305.267 where: short stacking energy: -111.079 Base-Backbone interact. energy: -0.617 local terms energy: -106.372700 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -356.074240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.074240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.074240 (E_RNA) where: Base-Base interactions energy: -236.445 where: short stacking energy: -103.174 Base-Backbone interact. energy: -1.469 local terms energy: -118.160557 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -22.710 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: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -348.402952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.402952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.402952 (E_RNA) where: Base-Base interactions energy: -224.534 where: short stacking energy: -105.771 Base-Backbone interact. energy: -2.281 local terms energy: -121.588466 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -197.969351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.969351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.969351 (E_RNA) where: Base-Base interactions energy: -98.280 where: short stacking energy: -60.871 Base-Backbone interact. energy: -0.333 local terms energy: -99.355973 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -6.502 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: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -157.398358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.398358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.398358 (E_RNA) where: Base-Base interactions energy: -78.091 where: short stacking energy: -36.731 Base-Backbone interact. energy: 0.376 local terms energy: -79.711328 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: 1.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -581.323021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.323021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323021 (E_RNA) where: Base-Base interactions energy: -419.692 where: short stacking energy: -167.653 Base-Backbone interact. energy: 2.992 local terms energy: -164.622897 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -47.252 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: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -523.697248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.697248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.697248 (E_RNA) where: Base-Base interactions energy: -361.962 where: short stacking energy: -150.462 Base-Backbone interact. energy: -1.125 local terms energy: -160.610144 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -474.509321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.509321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.509321 (E_RNA) where: Base-Base interactions energy: -331.612 where: short stacking energy: -153.386 Base-Backbone interact. energy: -0.537 local terms energy: -142.360106 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -412.828586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.828586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.828586 (E_RNA) where: Base-Base interactions energy: -291.264 where: short stacking energy: -137.500 Base-Backbone interact. energy: -1.027 local terms energy: -122.058924 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -467.207905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.207905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.207905 (E_RNA) where: Base-Base interactions energy: -341.410 where: short stacking energy: -121.672 Base-Backbone interact. energy: 1.439 local terms energy: -127.430803 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -433.876534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.876534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.876534 (E_RNA) where: Base-Base interactions energy: -309.352 where: short stacking energy: -122.100 Base-Backbone interact. energy: -1.055 local terms energy: -123.468654 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -28.694 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: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -347.615357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.615357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.615357 (E_RNA) where: Base-Base interactions energy: -211.184 where: short stacking energy: -95.371 Base-Backbone interact. energy: -0.814 local terms energy: -135.617210 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -25.268 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: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -248.499809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.499809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.499809 (E_RNA) where: Base-Base interactions energy: -159.961 where: short stacking energy: -54.825 Base-Backbone interact. energy: -1.498 local terms energy: -87.040663 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -6.536 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: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -215.465312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.465312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.465312 (E_RNA) where: Base-Base interactions energy: -117.851 where: short stacking energy: -64.109 Base-Backbone interact. energy: 2.747 local terms energy: -100.361885 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -9.883 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: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -180.292438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.292438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.292438 (E_RNA) where: Base-Base interactions energy: -86.535 where: short stacking energy: -47.023 Base-Backbone interact. energy: -0.402 local terms energy: -93.354675 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -5.222 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: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -576.427966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.427966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.427966 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.061 local terms energy: -150.789839 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -485.090731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.090731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.090731 (E_RNA) where: Base-Base interactions energy: -330.175 where: short stacking energy: -151.203 Base-Backbone interact. energy: -0.112 local terms energy: -154.803715 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -21.445 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -513.160608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.160608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.160608 (E_RNA) where: Base-Base interactions energy: -361.646 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.287 local terms energy: -151.227345 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -40.051 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: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -508.351036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.351036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.351036 (E_RNA) where: Base-Base interactions energy: -378.612 where: short stacking energy: -144.467 Base-Backbone interact. energy: 6.680 local terms energy: -136.419334 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -33.850 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: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -396.207930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.207930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.207930 (E_RNA) where: Base-Base interactions energy: -265.717 where: short stacking energy: -116.391 Base-Backbone interact. energy: -0.386 local terms energy: -131.163173 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -437.850055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.850055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.850055 (E_RNA) where: Base-Base interactions energy: -314.220 where: short stacking energy: -133.926 Base-Backbone interact. energy: 0.034 local terms energy: -123.664519 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -31.312 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: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -351.671482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.671482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.671482 (E_RNA) where: Base-Base interactions energy: -239.625 where: short stacking energy: -115.534 Base-Backbone interact. energy: 2.215 local terms energy: -114.816935 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -239.396106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.396106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.396106 (E_RNA) where: Base-Base interactions energy: -146.604 where: short stacking energy: -77.795 Base-Backbone interact. energy: 0.028 local terms energy: -92.820842 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -6.533 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: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -175.680455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.680455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.680455 (E_RNA) where: Base-Base interactions energy: -77.494 where: short stacking energy: -49.740 Base-Backbone interact. energy: -0.237 local terms energy: -97.949436 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -4.804 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: 27 Temperature: 1.350000 Total energy: -127.859612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.859612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.859612 (E_RNA) where: Base-Base interactions energy: -62.394 where: short stacking energy: -49.369 Base-Backbone interact. energy: 2.262 local terms energy: -67.727674 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: 0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -581.183438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.183438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.183438 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -163.712 Base-Backbone interact. energy: 1.540 local terms energy: -157.928681 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -25.185 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: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -502.556894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.556894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.556894 (E_RNA) where: Base-Base interactions energy: -356.365 where: short stacking energy: -143.462 Base-Backbone interact. energy: -0.528 local terms energy: -145.663187 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -37.577 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -542.667967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.667967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.667967 (E_RNA) where: Base-Base interactions energy: -405.641 where: short stacking energy: -149.970 Base-Backbone interact. energy: 1.336 local terms energy: -138.362441 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -38.347 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: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -502.062410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.062410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.062410 (E_RNA) where: Base-Base interactions energy: -353.259 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.236 local terms energy: -148.566892 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -36.856 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: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -453.777246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.777246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.777246 (E_RNA) where: Base-Base interactions energy: -321.794 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.002 local terms energy: -131.981486 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -32.814 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: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -411.019378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.019378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.019378 (E_RNA) where: Base-Base interactions energy: -273.703 where: short stacking energy: -118.783 Base-Backbone interact. energy: -0.108 local terms energy: -137.208218 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -32.744 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: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -360.220210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.220210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.220210 (E_RNA) where: Base-Base interactions energy: -234.160 where: short stacking energy: -100.905 Base-Backbone interact. energy: -0.050 local terms energy: -126.010965 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -26.185 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: 28 Temperature: 1.250000 Total energy: -260.658812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.658812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.658812 (E_RNA) where: Base-Base interactions energy: -172.796 where: short stacking energy: -87.338 Base-Backbone interact. energy: -0.395 local terms energy: -87.467319 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -14.037 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: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -155.045708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.045708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.045708 (E_RNA) where: Base-Base interactions energy: -72.585 where: short stacking energy: -42.956 Base-Backbone interact. energy: -0.367 local terms energy: -82.151453 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -142.960711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.960711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.960711 (E_RNA) where: Base-Base interactions energy: -63.116 where: short stacking energy: -51.340 Base-Backbone interact. energy: -0.731 local terms energy: -79.361004 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: 2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -589.968874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.968874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.968874 (E_RNA) where: Base-Base interactions energy: -436.639 where: short stacking energy: -169.322 Base-Backbone interact. energy: 0.797 local terms energy: -154.126949 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -544.005417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.005417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.005417 (E_RNA) where: Base-Base interactions energy: -405.940 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.152 local terms energy: -137.913977 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -503.418438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.418438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.418438 (E_RNA) where: Base-Base interactions energy: -347.806 where: short stacking energy: -146.457 Base-Backbone interact. energy: -0.226 local terms energy: -155.386425 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -498.759277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.759277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.759277 (E_RNA) where: Base-Base interactions energy: -356.276 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.858 local terms energy: -141.624943 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -43.929 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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -450.007987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.007987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.007987 (E_RNA) where: Base-Base interactions energy: -318.152 where: short stacking energy: -134.575 Base-Backbone interact. energy: -0.103 local terms energy: -131.753440 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -407.195828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.195828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.195828 (E_RNA) where: Base-Base interactions energy: -276.113 where: short stacking energy: -118.981 Base-Backbone interact. energy: -0.851 local terms energy: -130.231772 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -32.792 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: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -373.381778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.381778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.381778 (E_RNA) where: Base-Base interactions energy: -252.564 where: short stacking energy: -109.138 Base-Backbone interact. energy: -0.273 local terms energy: -122.072930 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -28.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -251.646445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.646445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.646445 (E_RNA) where: Base-Base interactions energy: -154.121 where: short stacking energy: -83.376 Base-Backbone interact. energy: -0.626 local terms energy: -96.899788 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -148.328008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.328008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.328008 (E_RNA) where: Base-Base interactions energy: -56.332 where: short stacking energy: -47.332 Base-Backbone interact. energy: 0.009 local terms energy: -96.010348 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -6.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -181.019948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.019948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.019948 (E_RNA) where: Base-Base interactions energy: -105.464 where: short stacking energy: -74.858 Base-Backbone interact. energy: 0.205 local terms energy: -75.760898 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -3.331 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: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -609.575144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.575144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.575144 (E_RNA) where: Base-Base interactions energy: -441.639 where: short stacking energy: -175.544 Base-Backbone interact. energy: -0.123 local terms energy: -167.812931 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -559.218936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.218936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.218936 (E_RNA) where: Base-Base interactions energy: -415.207 where: short stacking energy: -155.709 Base-Backbone interact. energy: 3.524 local terms energy: -147.535423 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -498.869000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.869000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.869000 (E_RNA) where: Base-Base interactions energy: -352.421 where: short stacking energy: -144.785 Base-Backbone interact. energy: -0.081 local terms energy: -146.366934 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -517.865476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.865476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.865476 (E_RNA) where: Base-Base interactions energy: -369.820 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.103 local terms energy: -147.942237 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -414.535291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.535291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.535291 (E_RNA) where: Base-Base interactions energy: -280.672 where: short stacking energy: -124.683 Base-Backbone interact. energy: -0.222 local terms energy: -133.641085 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -471.790404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.790404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.790404 (E_RNA) where: Base-Base interactions energy: -334.904 where: short stacking energy: -142.538 Base-Backbone interact. energy: -0.008 local terms energy: -136.878492 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -39.654 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: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -381.983178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.983178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.983178 (E_RNA) where: Base-Base interactions energy: -266.930 where: short stacking energy: -120.282 Base-Backbone interact. energy: -0.399 local terms energy: -114.654119 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -25.160 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: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -224.454768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.454768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.454768 (E_RNA) where: Base-Base interactions energy: -136.936 where: short stacking energy: -64.079 Base-Backbone interact. energy: -1.079 local terms energy: -86.440174 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -12.583 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -197.403980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.403980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.403980 (E_RNA) where: Base-Base interactions energy: -87.180 where: short stacking energy: -56.181 Base-Backbone interact. energy: -0.418 local terms energy: -109.805733 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -15.169 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -136.785270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.785270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.785270 (E_RNA) where: Base-Base interactions energy: -49.105 where: short stacking energy: -43.219 Base-Backbone interact. energy: -0.635 local terms energy: -87.203504 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -601.558423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.558423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.558423 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.580 local terms energy: -162.577942 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -23.542 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -554.205076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.205076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.205076 (E_RNA) where: Base-Base interactions energy: -412.585 where: short stacking energy: -159.602 Base-Backbone interact. energy: 0.122 local terms energy: -141.742992 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -36.662 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: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -512.090094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.090094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.090094 (E_RNA) where: Base-Base interactions energy: -362.305 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.004 local terms energy: -149.780763 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.586 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: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -513.425000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.425000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.425000 (E_RNA) where: Base-Base interactions energy: -374.248 where: short stacking energy: -153.305 Base-Backbone interact. energy: -1.402 local terms energy: -137.774393 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -424.129540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.129540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.129540 (E_RNA) where: Base-Base interactions energy: -280.658 where: short stacking energy: -122.970 Base-Backbone interact. energy: 2.206 local terms energy: -145.678120 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -32.467 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: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -447.562795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.562795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.562795 (E_RNA) where: Base-Base interactions energy: -324.328 where: short stacking energy: -137.472 Base-Backbone interact. energy: -0.388 local terms energy: -122.846235 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -383.837266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.837266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.837266 (E_RNA) where: Base-Base interactions energy: -257.163 where: short stacking energy: -116.478 Base-Backbone interact. energy: -1.056 local terms energy: -125.618174 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -250.653047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.653047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.653047 (E_RNA) where: Base-Base interactions energy: -143.166 where: short stacking energy: -80.712 Base-Backbone interact. energy: 0.205 local terms energy: -107.692168 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -14.565 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: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -182.430807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.430807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.430807 (E_RNA) where: Base-Base interactions energy: -92.909 where: short stacking energy: -64.762 Base-Backbone interact. energy: 0.791 local terms energy: -90.312444 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -136.879438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.879438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.879438 (E_RNA) where: Base-Base interactions energy: -56.537 where: short stacking energy: -26.804 Base-Backbone interact. energy: -0.630 local terms energy: -79.712390 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: 10.921 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: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -604.510592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.510592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.510592 (E_RNA) where: Base-Base interactions energy: -448.348 where: short stacking energy: -177.448 Base-Backbone interact. energy: -0.603 local terms energy: -155.559922 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -45.442 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -553.130158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.130158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.130158 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -161.957 Base-Backbone interact. energy: 2.301 local terms energy: -146.568096 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -39.059 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: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -532.925387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.925387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.925387 (E_RNA) where: Base-Base interactions energy: -383.560 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.575 local terms energy: -148.790545 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -21.899 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -490.546197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.546197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.546197 (E_RNA) where: Base-Base interactions energy: -357.222 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.111 local terms energy: -133.213088 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -37.407 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: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -463.076338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.076338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.076338 (E_RNA) where: Base-Base interactions energy: -330.155 where: short stacking energy: -133.253 Base-Backbone interact. energy: -0.129 local terms energy: -133.592580 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -400.780131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.780131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.780131 (E_RNA) where: Base-Base interactions energy: -261.324 where: short stacking energy: -114.214 Base-Backbone interact. energy: -0.151 local terms energy: -139.304946 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -32.752 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: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -406.805553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.805553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.805553 (E_RNA) where: Base-Base interactions energy: -270.398 where: short stacking energy: -120.597 Base-Backbone interact. energy: -1.090 local terms energy: -135.317978 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -33.716 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: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -257.261886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.261886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.261886 (E_RNA) where: Base-Base interactions energy: -146.830 where: short stacking energy: -75.032 Base-Backbone interact. energy: -0.830 local terms energy: -109.602216 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -12.492 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: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -145.590348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.590348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.590348 (E_RNA) where: Base-Base interactions energy: -66.904 where: short stacking energy: -65.735 Base-Backbone interact. energy: -0.190 local terms energy: -78.496511 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -5.443 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: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -131.687984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.687984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.687984 (E_RNA) where: Base-Base interactions energy: -55.994 where: short stacking energy: -51.963 Base-Backbone interact. energy: -0.648 local terms energy: -75.046478 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -10.077 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: 0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -600.336027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.336027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336027 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.051 local terms energy: -163.931840 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -547.284263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.284263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.284263 (E_RNA) where: Base-Base interactions energy: -390.342 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.014 local terms energy: -157.125835 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -548.564307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.564307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.564307 (E_RNA) where: Base-Base interactions energy: -407.060 where: short stacking energy: -158.612 Base-Backbone interact. energy: 0.632 local terms energy: -142.136870 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -39.780 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: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -501.918066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.918066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.918066 (E_RNA) where: Base-Base interactions energy: -350.945 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.079 local terms energy: -150.893121 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -40.561 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -455.440340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.440340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.440340 (E_RNA) where: Base-Base interactions energy: -329.987 where: short stacking energy: -134.921 Base-Backbone interact. energy: -0.178 local terms energy: -125.276223 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -28.364 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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -392.691729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.691729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.691729 (E_RNA) where: Base-Base interactions energy: -265.948 where: short stacking energy: -115.992 Base-Backbone interact. energy: -0.194 local terms energy: -126.549371 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -378.493709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.493709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.493709 (E_RNA) where: Base-Base interactions energy: -254.038 where: short stacking energy: -112.219 Base-Backbone interact. energy: -0.118 local terms energy: -124.337368 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -259.393932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.393932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.393932 (E_RNA) where: Base-Base interactions energy: -152.432 where: short stacking energy: -73.310 Base-Backbone interact. energy: -1.121 local terms energy: -105.841100 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -7.709 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -157.787798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.787798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.787798 (E_RNA) where: Base-Base interactions energy: -68.446 where: short stacking energy: -52.583 Base-Backbone interact. energy: 1.907 local terms energy: -91.249544 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -1.311 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -137.591084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.591084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.591084 (E_RNA) where: Base-Base interactions energy: -55.246 where: short stacking energy: -36.862 Base-Backbone interact. energy: -0.747 local terms energy: -82.486566 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -595.612637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.612637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612637 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -172.609 Base-Backbone interact. energy: -1.186 local terms energy: -155.796670 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -548.555769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.555769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.555769 (E_RNA) where: Base-Base interactions energy: -386.458 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.009 local terms energy: -165.247363 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -541.530944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.530944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.530944 (E_RNA) where: Base-Base interactions energy: -404.634 where: short stacking energy: -150.457 Base-Backbone interact. energy: 1.596 local terms energy: -138.492990 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -33.591 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: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -494.284213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.284213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.284213 (E_RNA) where: Base-Base interactions energy: -353.658 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.324 local terms energy: -140.477043 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -462.835966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.835966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.835966 (E_RNA) where: Base-Base interactions energy: -330.273 where: short stacking energy: -143.236 Base-Backbone interact. energy: -0.198 local terms energy: -132.365403 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -399.155150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.155150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.155150 (E_RNA) where: Base-Base interactions energy: -272.590 where: short stacking energy: -111.732 Base-Backbone interact. energy: -0.376 local terms energy: -126.188888 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -353.062946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.062946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.062946 (E_RNA) where: Base-Base interactions energy: -220.475 where: short stacking energy: -105.119 Base-Backbone interact. energy: 0.280 local terms energy: -132.868380 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -260.929093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.929093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.929093 (E_RNA) where: Base-Base interactions energy: -159.079 where: short stacking energy: -84.558 Base-Backbone interact. energy: 0.488 local terms energy: -102.337713 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -12.033 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -196.508357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.508357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.508357 (E_RNA) where: Base-Base interactions energy: -85.649 where: short stacking energy: -52.425 Base-Backbone interact. energy: 0.317 local terms energy: -111.176652 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -23.064 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: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -147.158655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.158655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.158655 (E_RNA) where: Base-Base interactions energy: -54.798 where: short stacking energy: -45.965 Base-Backbone interact. energy: 0.438 local terms energy: -92.798822 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: 1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -613.823295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.823295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.823295 (E_RNA) where: Base-Base interactions energy: -449.324 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.142 local terms energy: -164.357467 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -24.946 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -542.962172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.962172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.962172 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.446 local terms energy: -150.451830 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -553.922672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.922672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.922672 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -156.610 Base-Backbone interact. energy: 0.735 local terms energy: -146.678308 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -484.035405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.035405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.035405 (E_RNA) where: Base-Base interactions energy: -348.756 where: short stacking energy: -140.688 Base-Backbone interact. energy: 0.138 local terms energy: -135.417554 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -479.567288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.567288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.567288 (E_RNA) where: Base-Base interactions energy: -340.749 where: short stacking energy: -141.205 Base-Backbone interact. energy: -0.055 local terms energy: -138.922709 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -379.124123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.124123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.124123 (E_RNA) where: Base-Base interactions energy: -245.650 where: short stacking energy: -108.264 Base-Backbone interact. energy: -0.148 local terms energy: -133.325640 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -35.230 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: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -388.489929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.489929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.489929 (E_RNA) where: Base-Base interactions energy: -267.559 where: short stacking energy: -121.784 Base-Backbone interact. energy: -0.187 local terms energy: -120.743888 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -26.213 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: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -254.824817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.824817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.824817 (E_RNA) where: Base-Base interactions energy: -145.666 where: short stacking energy: -92.635 Base-Backbone interact. energy: -0.314 local terms energy: -108.844822 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -22.655 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -185.393790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.393790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.393790 (E_RNA) where: Base-Base interactions energy: -108.523 where: short stacking energy: -56.890 Base-Backbone interact. energy: 0.143 local terms energy: -77.013850 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: 0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -147.105131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.105131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.105131 (E_RNA) where: Base-Base interactions energy: -62.848 where: short stacking energy: -53.772 Base-Backbone interact. energy: -0.432 local terms energy: -83.825723 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -4.398 tors. eta vs tors. theta energy: -5.385 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: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -609.858269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.858269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.858269 (E_RNA) where: Base-Base interactions energy: -441.714 where: short stacking energy: -172.465 Base-Backbone interact. energy: -0.193 local terms energy: -167.950909 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -44.754 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: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -543.152227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.152227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.152227 (E_RNA) where: Base-Base interactions energy: -395.769 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.111 local terms energy: -148.312778 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -21.177 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: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -546.609316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.609316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.609316 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -158.187 Base-Backbone interact. energy: 1.799 local terms energy: -142.662348 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -510.963904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.963904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.963904 (E_RNA) where: Base-Base interactions energy: -358.750 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.060 local terms energy: -152.153717 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -39.576 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: 36 Temperature: 1.100000 Total energy: -466.630845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.630845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.630845 (E_RNA) where: Base-Base interactions energy: -333.474 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.208 local terms energy: -132.948858 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -401.166369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.166369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.166369 (E_RNA) where: Base-Base interactions energy: -274.976 where: short stacking energy: -124.068 Base-Backbone interact. energy: -0.522 local terms energy: -125.668569 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -33.138 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: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -357.262669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.262669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.262669 (E_RNA) where: Base-Base interactions energy: -226.800 where: short stacking energy: -108.958 Base-Backbone interact. energy: -0.680 local terms energy: -129.782081 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -32.495 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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -256.130545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.130545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.130545 (E_RNA) where: Base-Base interactions energy: -144.452 where: short stacking energy: -75.878 Base-Backbone interact. energy: -0.182 local terms energy: -111.496161 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -221.758417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.758417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.758417 (E_RNA) where: Base-Base interactions energy: -124.903 where: short stacking energy: -67.723 Base-Backbone interact. energy: -0.196 local terms energy: -96.659373 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -188.954462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.954462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.954462 (E_RNA) where: Base-Base interactions energy: -93.458 where: short stacking energy: -60.136 Base-Backbone interact. energy: -0.712 local terms energy: -94.785198 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -4.789 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: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -605.117694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.117694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.117694 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -174.393 Base-Backbone interact. energy: -0.001 local terms energy: -167.060790 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -52.313 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: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -553.790968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.790968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.790968 (E_RNA) where: Base-Base interactions energy: -412.035 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.132 local terms energy: -142.091913 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -557.263880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.263880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.263880 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -168.231 Base-Backbone interact. energy: 2.272 local terms energy: -137.948523 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -513.593298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.593298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.593298 (E_RNA) where: Base-Base interactions energy: -366.023 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.161 local terms energy: -147.409383 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -43.394 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: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -476.557102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.557102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.557102 (E_RNA) where: Base-Base interactions energy: -342.691 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.350 local terms energy: -134.272417 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -390.676327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.676327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.676327 (E_RNA) where: Base-Base interactions energy: -273.873 where: short stacking energy: -122.489 Base-Backbone interact. energy: -0.437 local terms energy: -116.678968 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -374.069177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.069177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.069177 (E_RNA) where: Base-Base interactions energy: -252.696 where: short stacking energy: -112.966 Base-Backbone interact. energy: 0.120 local terms energy: -121.492840 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -29.137 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: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -258.212337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.212337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.212337 (E_RNA) where: Base-Base interactions energy: -153.907 where: short stacking energy: -72.016 Base-Backbone interact. energy: 1.321 local terms energy: -105.625760 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -10.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -201.141763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.141763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.141763 (E_RNA) where: Base-Base interactions energy: -110.382 where: short stacking energy: -72.918 Base-Backbone interact. energy: -0.188 local terms energy: -90.572020 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -10.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -155.753062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.753062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.753062 (E_RNA) where: Base-Base interactions energy: -77.710 where: short stacking energy: -53.317 Base-Backbone interact. energy: 3.712 local terms energy: -81.755075 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: 1.378 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: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -618.060536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.060536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.060536 (E_RNA) where: Base-Base interactions energy: -446.862 where: short stacking energy: -179.412 Base-Backbone interact. energy: -0.435 local terms energy: -170.763392 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -49.019 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: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -549.762474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.762474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.762474 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -152.156 Base-Backbone interact. energy: -0.175 local terms energy: -145.426689 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -534.658304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.658304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.658304 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -161.972 Base-Backbone interact. energy: 0.213 local terms energy: -149.078506 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -541.963328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.963328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.963328 (E_RNA) where: Base-Base interactions energy: -401.027 where: short stacking energy: -158.131 Base-Backbone interact. energy: 3.013 local terms energy: -144.025436 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -467.310397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.310397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.310397 (E_RNA) where: Base-Base interactions energy: -336.547 where: short stacking energy: -137.850 Base-Backbone interact. energy: -0.616 local terms energy: -130.147818 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -31.466 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -400.068756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.068756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.068756 (E_RNA) where: Base-Base interactions energy: -274.403 where: short stacking energy: -117.812 Base-Backbone interact. energy: -0.797 local terms energy: -126.739742 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -29.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -379.672636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.672636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.672636 (E_RNA) where: Base-Base interactions energy: -256.766 where: short stacking energy: -113.855 Base-Backbone interact. energy: -0.906 local terms energy: -121.999737 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -26.095 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: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -254.616421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.616421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.616421 (E_RNA) where: Base-Base interactions energy: -153.219 where: short stacking energy: -75.653 Base-Backbone interact. energy: 0.863 local terms energy: -102.260256 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -10.892 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: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -155.113726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.113726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.113726 (E_RNA) where: Base-Base interactions energy: -65.875 where: short stacking energy: -51.735 Base-Backbone interact. energy: 0.656 local terms energy: -89.894574 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -201.030972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.030972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.030972 (E_RNA) where: Base-Base interactions energy: -95.112 where: short stacking energy: -55.804 Base-Backbone interact. energy: 1.574 local terms energy: -107.493373 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -5.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -612.220064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.220064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.220064 (E_RNA) where: Base-Base interactions energy: -452.319 where: short stacking energy: -177.702 Base-Backbone interact. energy: -0.009 local terms energy: -159.892176 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -567.137144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.137144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.137144 (E_RNA) where: Base-Base interactions energy: -416.889 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.307 local terms energy: -149.940986 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -42.038 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: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -541.687455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.687455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.687455 (E_RNA) where: Base-Base interactions energy: -386.918 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.594 local terms energy: -154.175351 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -46.426 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -550.952617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.952617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.952617 (E_RNA) where: Base-Base interactions energy: -419.294 where: short stacking energy: -160.904 Base-Backbone interact. energy: 0.460 local terms energy: -132.118808 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -482.973097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.973097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.973097 (E_RNA) where: Base-Base interactions energy: -345.415 where: short stacking energy: -135.402 Base-Backbone interact. energy: 0.023 local terms energy: -137.581616 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -389.814026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.814026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.814026 (E_RNA) where: Base-Base interactions energy: -256.934 where: short stacking energy: -111.182 Base-Backbone interact. energy: -0.878 local terms energy: -132.002071 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -383.395521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.395521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.395521 (E_RNA) where: Base-Base interactions energy: -273.703 where: short stacking energy: -120.713 Base-Backbone interact. energy: -0.194 local terms energy: -110.148339 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -256.814491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.814491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.814491 (E_RNA) where: Base-Base interactions energy: -160.368 where: short stacking energy: -79.980 Base-Backbone interact. energy: -1.062 local terms energy: -95.385205 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -15.797 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: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -157.366428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.366428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.366428 (E_RNA) where: Base-Base interactions energy: -74.162 where: short stacking energy: -59.336 Base-Backbone interact. energy: -0.745 local terms energy: -82.459792 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -11.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -155.320213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.320213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.320213 (E_RNA) where: Base-Base interactions energy: -65.801 where: short stacking energy: -57.494 Base-Backbone interact. energy: -0.176 local terms energy: -90.884424 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -604.102010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.102010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.102010 (E_RNA) where: Base-Base interactions energy: -444.741 where: short stacking energy: -176.799 Base-Backbone interact. energy: -0.002 local terms energy: -159.359127 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -593.331513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.331513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.331513 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.005 local terms energy: -152.666297 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -559.460579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.460579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.460579 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.791 local terms energy: -140.545372 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -574.283161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.283161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283161 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.613 local terms energy: -156.595722 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -495.101026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.101026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.101026 (E_RNA) where: Base-Base interactions energy: -358.059 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.420 local terms energy: -136.622234 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -368.486387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.486387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.486387 (E_RNA) where: Base-Base interactions energy: -245.194 where: short stacking energy: -105.459 Base-Backbone interact. energy: -1.556 local terms energy: -121.736821 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -26.168 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -397.720187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.720187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.720187 (E_RNA) where: Base-Base interactions energy: -285.123 where: short stacking energy: -115.123 Base-Backbone interact. energy: -0.353 local terms energy: -112.323050 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -238.419599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.419599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.419599 (E_RNA) where: Base-Base interactions energy: -138.123 where: short stacking energy: -77.585 Base-Backbone interact. energy: -0.115 local terms energy: -100.182079 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -180.531173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.531173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.531173 (E_RNA) where: Base-Base interactions energy: -92.472 where: short stacking energy: -40.127 Base-Backbone interact. energy: 1.150 local terms energy: -89.209137 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: 0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -146.429349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.429349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.429349 (E_RNA) where: Base-Base interactions energy: -61.108 where: short stacking energy: -47.492 Base-Backbone interact. energy: -0.514 local terms energy: -85.521312 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -599.939137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.939137 (E_RNA) where: Base-Base interactions energy: -436.019 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.001 local terms energy: -163.919849 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -46.019 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: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -567.386087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.386087 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.512 local terms energy: -145.648893 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -38.491 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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -565.842480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.842480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.842480 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.218 local terms energy: -147.623278 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -43.292 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: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -576.513786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.513786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.513786 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.003 local terms energy: -154.109993 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -25.122 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: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -499.148867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.148867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.148867 (E_RNA) where: Base-Base interactions energy: -357.178 where: short stacking energy: -130.949 Base-Backbone interact. energy: -0.074 local terms energy: -141.896432 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -35.956 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: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -393.132154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.132154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.132154 (E_RNA) where: Base-Base interactions energy: -283.813 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.291 local terms energy: -109.695872 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -381.936761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.936761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936761 (E_RNA) where: Base-Base interactions energy: -266.295 where: short stacking energy: -127.876 Base-Backbone interact. energy: -0.612 local terms energy: -115.029793 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -240.232415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.232415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.232415 (E_RNA) where: Base-Base interactions energy: -139.973 where: short stacking energy: -71.817 Base-Backbone interact. energy: -0.722 local terms energy: -99.537687 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -149.163798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.163798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.163798 (E_RNA) where: Base-Base interactions energy: -60.688 where: short stacking energy: -42.263 Base-Backbone interact. energy: -0.097 local terms energy: -88.379165 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -14.149 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: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -150.751626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.751626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.751626 (E_RNA) where: Base-Base interactions energy: -56.552 where: short stacking energy: -42.986 Base-Backbone interact. energy: -0.500 local terms energy: -93.699195 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -5.264 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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -613.027430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.027430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.027430 (E_RNA) where: Base-Base interactions energy: -444.395 where: short stacking energy: -178.350 Base-Backbone interact. energy: -0.291 local terms energy: -168.340711 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -555.315830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.315830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.315830 (E_RNA) where: Base-Base interactions energy: -409.587 where: short stacking energy: -160.006 Base-Backbone interact. energy: 1.662 local terms energy: -147.390085 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -37.183 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: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -589.004661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.004661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004661 (E_RNA) where: Base-Base interactions energy: -428.057 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.098 local terms energy: -160.848730 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -555.178292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.178292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.178292 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.668 local terms energy: -146.829755 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -18.842 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: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -480.259213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.259213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.259213 (E_RNA) where: Base-Base interactions energy: -348.244 where: short stacking energy: -144.180 Base-Backbone interact. energy: -0.938 local terms energy: -131.076680 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -35.568 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: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -365.311361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.311361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.311361 (E_RNA) where: Base-Base interactions energy: -254.802 where: short stacking energy: -118.156 Base-Backbone interact. energy: -0.265 local terms energy: -110.245223 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -386.282781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.282781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.282781 (E_RNA) where: Base-Base interactions energy: -250.087 where: short stacking energy: -112.753 Base-Backbone interact. energy: -0.143 local terms energy: -136.052779 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -37.837 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: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -248.600648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.600648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.600648 (E_RNA) where: Base-Base interactions energy: -139.696 where: short stacking energy: -74.268 Base-Backbone interact. energy: 0.412 local terms energy: -109.316270 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -158.900215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.900215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.900215 (E_RNA) where: Base-Base interactions energy: -65.184 where: short stacking energy: -55.771 Base-Backbone interact. energy: -0.155 local terms energy: -93.560595 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -2.478 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -128.370151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.370151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.370151 (E_RNA) where: Base-Base interactions energy: -54.896 where: short stacking energy: -39.898 Base-Backbone interact. energy: -0.397 local terms energy: -73.077466 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: 1.453 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: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -608.082492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.082492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.082492 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -174.201 Base-Backbone interact. energy: -0.001 local terms energy: -171.706017 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -29.716 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -602.087596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.087596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.087596 (E_RNA) where: Base-Base interactions energy: -444.444 where: short stacking energy: -176.625 Base-Backbone interact. energy: -0.001 local terms energy: -157.642338 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -49.484 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: 43 Temperature: 1.000000 Total energy: -559.518166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.518166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.518166 (E_RNA) where: Base-Base interactions energy: -418.990 where: short stacking energy: -157.983 Base-Backbone interact. energy: 0.429 local terms energy: -140.957049 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -37.144 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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -560.609785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.609785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.609785 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.001 local terms energy: -151.460383 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -483.455680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.455680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.455680 (E_RNA) where: Base-Base interactions energy: -344.989 where: short stacking energy: -141.244 Base-Backbone interact. energy: -0.175 local terms energy: -138.838830 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -21.227 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: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -367.656561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.656561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.656561 (E_RNA) where: Base-Base interactions energy: -245.822 where: short stacking energy: -115.250 Base-Backbone interact. energy: 0.072 local terms energy: -121.906464 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -27.715 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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -385.461629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.461629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.461629 (E_RNA) where: Base-Base interactions energy: -264.248 where: short stacking energy: -113.585 Base-Backbone interact. energy: -0.723 local terms energy: -120.490528 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -24.819 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: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -273.244004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.244004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.244004 (E_RNA) where: Base-Base interactions energy: -176.234 where: short stacking energy: -84.157 Base-Backbone interact. energy: -0.490 local terms energy: -96.520793 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -3.308 tors. eta vs tors. theta energy: -19.689 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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -148.039890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.039890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.039890 (E_RNA) where: Base-Base interactions energy: -51.279 where: short stacking energy: -47.515 Base-Backbone interact. energy: -0.395 local terms energy: -96.365923 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -1.972 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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -139.475600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.475600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.475600 (E_RNA) where: Base-Base interactions energy: -57.541 where: short stacking energy: -43.841 Base-Backbone interact. energy: 0.083 local terms energy: -82.016848 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: 4.207 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: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -604.403583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.403583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.403583 (E_RNA) where: Base-Base interactions energy: -446.163 where: short stacking energy: -177.429 Base-Backbone interact. energy: -0.613 local terms energy: -157.627576 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -26.343 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: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -600.772013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.772013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.772013 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -175.599 Base-Backbone interact. energy: -0.005 local terms energy: -166.143940 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -557.128515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.128515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.128515 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -161.844 Base-Backbone interact. energy: 0.504 local terms energy: -133.339647 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -557.507433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.507433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.507433 (E_RNA) where: Base-Base interactions energy: -400.632 where: short stacking energy: -159.356 Base-Backbone interact. energy: 0.009 local terms energy: -156.884885 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -484.314212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.314212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.314212 (E_RNA) where: Base-Base interactions energy: -337.495 where: short stacking energy: -131.143 Base-Backbone interact. energy: -0.028 local terms energy: -146.790590 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -362.308550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.308550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.308550 (E_RNA) where: Base-Base interactions energy: -252.871 where: short stacking energy: -116.134 Base-Backbone interact. energy: -0.751 local terms energy: -108.686330 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -389.281776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.281776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.281776 (E_RNA) where: Base-Base interactions energy: -267.444 where: short stacking energy: -121.292 Base-Backbone interact. energy: 0.226 local terms energy: -122.064371 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -308.562006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.562006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.562006 (E_RNA) where: Base-Base interactions energy: -219.149 where: short stacking energy: -97.882 Base-Backbone interact. energy: -0.298 local terms energy: -89.115199 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -161.063946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.063946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.063946 (E_RNA) where: Base-Base interactions energy: -80.614 where: short stacking energy: -51.935 Base-Backbone interact. energy: 0.752 local terms energy: -81.202696 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -4.598 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -179.916165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.916165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.916165 (E_RNA) where: Base-Base interactions energy: -97.719 where: short stacking energy: -66.963 Base-Backbone interact. energy: -0.942 local terms energy: -81.985665 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -598.994127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.994127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994127 (E_RNA) where: Base-Base interactions energy: -442.283 where: short stacking energy: -175.104 Base-Backbone interact. energy: -0.611 local terms energy: -156.100195 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.129 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: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -593.714571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.714571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714571 (E_RNA) where: Base-Base interactions energy: -435.629 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.635 local terms energy: -157.450036 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.565 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: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -571.124508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.124508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.124508 (E_RNA) where: Base-Base interactions energy: -418.259 where: short stacking energy: -159.426 Base-Backbone interact. energy: 2.405 local terms energy: -155.270002 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -38.382 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: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -568.343162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.343162 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.018 local terms energy: -156.263225 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -490.111359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.111359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.111359 (E_RNA) where: Base-Base interactions energy: -349.555 where: short stacking energy: -142.161 Base-Backbone interact. energy: -0.107 local terms energy: -140.448796 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -394.282395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.282395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.282395 (E_RNA) where: Base-Base interactions energy: -273.325 where: short stacking energy: -120.329 Base-Backbone interact. energy: -0.552 local terms energy: -120.405609 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -29.369 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: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -364.501111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.501111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.501111 (E_RNA) where: Base-Base interactions energy: -245.322 where: short stacking energy: -103.273 Base-Backbone interact. energy: -0.125 local terms energy: -119.053803 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -17.140 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: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -316.725360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.725360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.725360 (E_RNA) where: Base-Base interactions energy: -203.465 where: short stacking energy: -81.188 Base-Backbone interact. energy: 0.487 local terms energy: -113.747562 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -14.106 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: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -154.460355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.460355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.460355 (E_RNA) where: Base-Base interactions energy: -55.806 where: short stacking energy: -47.929 Base-Backbone interact. energy: -1.133 local terms energy: -97.521312 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -2.397 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: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -186.293284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.293284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.293284 (E_RNA) where: Base-Base interactions energy: -104.303 where: short stacking energy: -49.420 Base-Backbone interact. energy: -0.495 local terms energy: -81.495499 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -0.381 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: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -602.863673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.863673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.863673 (E_RNA) where: Base-Base interactions energy: -440.498 where: short stacking energy: -172.492 Base-Backbone interact. energy: -0.065 local terms energy: -162.299871 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -20.359 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: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -600.006776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.006776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.006776 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -173.812 Base-Backbone interact. energy: -0.021 local terms energy: -163.087078 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -579.018480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.018480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.018480 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.539 local terms energy: -145.140560 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -20.636 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: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -553.457282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.457282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.457282 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.237 local terms energy: -136.516727 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -487.521001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.521001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.521001 (E_RNA) where: Base-Base interactions energy: -347.383 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.413 local terms energy: -139.724583 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -34.560 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -399.985087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.985087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.985087 (E_RNA) where: Base-Base interactions energy: -285.801 where: short stacking energy: -126.919 Base-Backbone interact. energy: -0.104 local terms energy: -114.079708 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -339.322129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.322129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.322129 (E_RNA) where: Base-Base interactions energy: -228.980 where: short stacking energy: -103.162 Base-Backbone interact. energy: -0.814 local terms energy: -109.527639 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -30.140 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: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -304.456274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.456274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.456274 (E_RNA) where: Base-Base interactions energy: -192.545 where: short stacking energy: -95.020 Base-Backbone interact. energy: -0.245 local terms energy: -111.665782 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -18.520 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -266.558242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.558242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.558242 (E_RNA) where: Base-Base interactions energy: -173.262 where: short stacking energy: -75.976 Base-Backbone interact. energy: 0.381 local terms energy: -93.677097 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -12.354 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -152.564031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.564031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.564031 (E_RNA) where: Base-Base interactions energy: -81.102 where: short stacking energy: -65.955 Base-Backbone interact. energy: -0.103 local terms energy: -71.359162 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -9.904 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: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -612.918809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.918809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.918809 (E_RNA) where: Base-Base interactions energy: -447.170 where: short stacking energy: -180.350 Base-Backbone interact. energy: -0.041 local terms energy: -165.707773 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -599.236853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.236853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.236853 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.004 local terms energy: -163.604360 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -23.657 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: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -583.997254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.997254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.997254 (E_RNA) where: Base-Base interactions energy: -431.930 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.009 local terms energy: -152.058163 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -552.501401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.501401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.501401 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -166.495 Base-Backbone interact. energy: 0.003 local terms energy: -138.170798 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -40.829 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: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -488.339126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.339126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.339126 (E_RNA) where: Base-Base interactions energy: -339.355 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.580 local terms energy: -148.403584 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -41.896 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: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -402.413495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.413495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.413495 (E_RNA) where: Base-Base interactions energy: -280.539 where: short stacking energy: -114.006 Base-Backbone interact. energy: -0.463 local terms energy: -121.411300 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -311.176304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.176304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.176304 (E_RNA) where: Base-Base interactions energy: -214.359 where: short stacking energy: -88.161 Base-Backbone interact. energy: -0.441 local terms energy: -96.377013 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -16.330 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: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -309.087732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.087732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.087732 (E_RNA) where: Base-Base interactions energy: -199.275 where: short stacking energy: -90.690 Base-Backbone interact. energy: -0.110 local terms energy: -109.703034 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -14.473 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: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -277.991580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.991580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.991580 (E_RNA) where: Base-Base interactions energy: -180.594 where: short stacking energy: -74.420 Base-Backbone interact. energy: 0.499 local terms energy: -97.897044 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -4.837 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: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -137.343688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.343688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.343688 (E_RNA) where: Base-Base interactions energy: -56.709 where: short stacking energy: -52.562 Base-Backbone interact. energy: -1.120 local terms energy: -79.514711 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: 2.986 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -606.669506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.669506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.669506 (E_RNA) where: Base-Base interactions energy: -439.451 where: short stacking energy: -176.750 Base-Backbone interact. energy: -0.000 local terms energy: -167.611772 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -23.597 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: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -593.486862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.486862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.486862 (E_RNA) where: Base-Base interactions energy: -428.826 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.315 local terms energy: -164.345952 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -22.373 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: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -547.211048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.211048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.211048 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.283 local terms energy: -140.124124 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -37.798 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: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -586.666435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.666435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.666435 (E_RNA) where: Base-Base interactions energy: -425.398 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.002 local terms energy: -161.266315 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -47.072 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: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -481.747584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.747584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.747584 (E_RNA) where: Base-Base interactions energy: -338.748 where: short stacking energy: -131.858 Base-Backbone interact. energy: -0.761 local terms energy: -144.316887 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -386.035339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.035339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.035339 (E_RNA) where: Base-Base interactions energy: -253.620 where: short stacking energy: -114.598 Base-Backbone interact. energy: -0.808 local terms energy: -131.607388 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -304.366707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.366707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.366707 (E_RNA) where: Base-Base interactions energy: -194.652 where: short stacking energy: -95.329 Base-Backbone interact. energy: -1.642 local terms energy: -108.072681 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -304.534057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.534057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.534057 (E_RNA) where: Base-Base interactions energy: -194.743 where: short stacking energy: -80.361 Base-Backbone interact. energy: -0.442 local terms energy: -109.349002 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -15.677 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: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -268.142775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.142775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.142775 (E_RNA) where: Base-Base interactions energy: -174.135 where: short stacking energy: -78.940 Base-Backbone interact. energy: -0.033 local terms energy: -93.974671 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -132.552834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.552834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.552834 (E_RNA) where: Base-Base interactions energy: -69.355 where: short stacking energy: -40.057 Base-Backbone interact. energy: -0.195 local terms energy: -63.002948 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: 0.102 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: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -603.250969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.250969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.250969 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -175.405 Base-Backbone interact. energy: -0.001 local terms energy: -162.593148 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -585.393354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.393354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.393354 (E_RNA) where: Base-Base interactions energy: -429.397 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.016 local terms energy: -155.979503 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -551.386762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.386762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.386762 (E_RNA) where: Base-Base interactions energy: -405.077 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.245 local terms energy: -146.064600 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -37.397 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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -591.222001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.222001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.222001 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.123 local terms energy: -158.460429 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.794 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: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -487.969546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.969546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.969546 (E_RNA) where: Base-Base interactions energy: -349.068 where: short stacking energy: -139.020 Base-Backbone interact. energy: -0.879 local terms energy: -138.022125 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -367.764010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.764010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.764010 (E_RNA) where: Base-Base interactions energy: -247.979 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.725 local terms energy: -119.059809 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -312.732842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.732842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.732842 (E_RNA) where: Base-Base interactions energy: -206.654 where: short stacking energy: -107.855 Base-Backbone interact. energy: -0.788 local terms energy: -106.920320 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -301.385648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.385648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.385648 (E_RNA) where: Base-Base interactions energy: -178.664 where: short stacking energy: -81.618 Base-Backbone interact. energy: -0.828 local terms energy: -121.893148 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -19.389 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: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -295.589430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.589430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.589430 (E_RNA) where: Base-Base interactions energy: -187.557 where: short stacking energy: -92.411 Base-Backbone interact. energy: -1.057 local terms energy: -106.976050 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -143.128053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.128053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.128053 (E_RNA) where: Base-Base interactions energy: -57.630 where: short stacking energy: -47.761 Base-Backbone interact. energy: -0.204 local terms energy: -85.294067 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -5.127 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: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -611.832104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.832104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.832104 (E_RNA) where: Base-Base interactions energy: -448.195 where: short stacking energy: -179.385 Base-Backbone interact. energy: -0.042 local terms energy: -164.308269 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -591.743707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.743707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.743707 (E_RNA) where: Base-Base interactions energy: -444.482 where: short stacking energy: -177.936 Base-Backbone interact. energy: -0.001 local terms energy: -147.260087 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -46.566 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -584.302166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.302166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.302166 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -171.918 Base-Backbone interact. energy: -0.002 local terms energy: -154.955233 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -21.749 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: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -534.927986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.927986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.927986 (E_RNA) where: Base-Base interactions energy: -380.487 where: short stacking energy: -144.988 Base-Backbone interact. energy: -0.165 local terms energy: -154.275572 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.935 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: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -478.934442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.934442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.934442 (E_RNA) where: Base-Base interactions energy: -332.999 where: short stacking energy: -135.041 Base-Backbone interact. energy: -0.440 local terms energy: -145.496280 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -39.469 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: 50 Temperature: 1.150000 Total energy: -400.671479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.671479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.671479 (E_RNA) where: Base-Base interactions energy: -266.139 where: short stacking energy: -114.064 Base-Backbone interact. energy: 0.710 local terms energy: -135.242540 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -32.838 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: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -327.469132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.469132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.469132 (E_RNA) where: Base-Base interactions energy: -206.290 where: short stacking energy: -95.491 Base-Backbone interact. energy: -0.639 local terms energy: -120.539391 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -287.823366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.823366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.823366 (E_RNA) where: Base-Base interactions energy: -185.266 where: short stacking energy: -75.852 Base-Backbone interact. energy: -0.766 local terms energy: -101.792007 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -13.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -288.489310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.489310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.489310 (E_RNA) where: Base-Base interactions energy: -186.791 where: short stacking energy: -72.884 Base-Backbone interact. energy: -1.071 local terms energy: -101.243963 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -131.920200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.920200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.920200 (E_RNA) where: Base-Base interactions energy: -51.841 where: short stacking energy: -49.779 Base-Backbone interact. energy: 6.020 local terms energy: -89.295537 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -612.222336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.222336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.222336 (E_RNA) where: Base-Base interactions energy: -440.549 where: short stacking energy: -177.526 Base-Backbone interact. energy: -0.005 local terms energy: -173.065899 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -597.929683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.929683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.929683 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.331 local terms energy: -157.618575 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -582.346319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.346319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.346319 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.103 local terms energy: -157.979780 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -21.122 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: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -546.999486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.999486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.999486 (E_RNA) where: Base-Base interactions energy: -400.676 where: short stacking energy: -143.987 Base-Backbone interact. energy: 1.845 local terms energy: -148.168814 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -486.824111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.824111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.824111 (E_RNA) where: Base-Base interactions energy: -350.194 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.084 local terms energy: -136.546082 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -38.690 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: 51 Temperature: 1.150000 Total energy: -413.284716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.284716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.284716 (E_RNA) where: Base-Base interactions energy: -288.993 where: short stacking energy: -130.560 Base-Backbone interact. energy: 0.142 local terms energy: -124.433450 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -33.873 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: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -318.563049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.563049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.563049 (E_RNA) where: Base-Base interactions energy: -200.366 where: short stacking energy: -101.864 Base-Backbone interact. energy: -0.988 local terms energy: -117.208657 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -312.929411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.929411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.929411 (E_RNA) where: Base-Base interactions energy: -196.081 where: short stacking energy: -88.357 Base-Backbone interact. energy: -0.154 local terms energy: -116.694740 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -292.994295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.994295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.994295 (E_RNA) where: Base-Base interactions energy: -195.757 where: short stacking energy: -82.621 Base-Backbone interact. energy: -0.125 local terms energy: -97.112406 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -16.912 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -146.090551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.090551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.090551 (E_RNA) where: Base-Base interactions energy: -58.657 where: short stacking energy: -41.486 Base-Backbone interact. energy: 1.828 local terms energy: -89.261875 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -607.542604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.542604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.542604 (E_RNA) where: Base-Base interactions energy: -442.739 where: short stacking energy: -176.477 Base-Backbone interact. energy: -0.009 local terms energy: -164.794594 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -595.401576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.401576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.401576 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.749 local terms energy: -152.537777 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -46.840 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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -588.696266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.696266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.696266 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.002 local terms energy: -160.446799 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -46.316 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: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -537.296766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.296766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.296766 (E_RNA) where: Base-Base interactions energy: -391.677 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.156 local terms energy: -145.463146 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -37.820 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: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -492.005555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.005555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.005555 (E_RNA) where: Base-Base interactions energy: -353.146 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.922 local terms energy: -137.938326 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -393.206773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.206773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.206773 (E_RNA) where: Base-Base interactions energy: -263.044 where: short stacking energy: -125.282 Base-Backbone interact. energy: -1.552 local terms energy: -128.610118 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -33.260 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: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -347.445611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.445611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.445611 (E_RNA) where: Base-Base interactions energy: -238.747 where: short stacking energy: -107.804 Base-Backbone interact. energy: 0.772 local terms energy: -109.471244 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -29.456 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: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -294.066044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.066044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.066044 (E_RNA) where: Base-Base interactions energy: -196.434 where: short stacking energy: -85.619 Base-Backbone interact. energy: 1.556 local terms energy: -99.187697 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -13.959 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: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -384.377791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.377791 (E_RNA) where: Base-Base interactions energy: -257.678 where: short stacking energy: -113.817 Base-Backbone interact. energy: -0.646 local terms energy: -126.053955 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -29.434 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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -155.158319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.158319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.158319 (E_RNA) where: Base-Base interactions energy: -60.725 where: short stacking energy: -38.458 Base-Backbone interact. energy: -0.376 local terms energy: -94.057372 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -4.603 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: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -610.268319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.268319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.268319 (E_RNA) where: Base-Base interactions energy: -448.351 where: short stacking energy: -179.405 Base-Backbone interact. energy: -0.001 local terms energy: -161.915657 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.034 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: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -595.607648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.607648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.607648 (E_RNA) where: Base-Base interactions energy: -435.651 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.436 local terms energy: -159.520229 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -26.561 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: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -589.463466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.463466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.463466 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.005 local terms energy: -167.836966 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -539.795340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.795340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.795340 (E_RNA) where: Base-Base interactions energy: -400.148 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.721 local terms energy: -140.190766 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -475.924858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.924858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.924858 (E_RNA) where: Base-Base interactions energy: -341.803 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.305 local terms energy: -133.816721 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -402.454494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.454494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.454494 (E_RNA) where: Base-Base interactions energy: -282.465 where: short stacking energy: -126.457 Base-Backbone interact. energy: 1.517 local terms energy: -123.086311 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -349.603635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.603635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.603635 (E_RNA) where: Base-Base interactions energy: -225.956 where: short stacking energy: -106.019 Base-Backbone interact. energy: 1.055 local terms energy: -124.702359 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -26.444 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: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -411.525615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.525615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.525615 (E_RNA) where: Base-Base interactions energy: -285.481 where: short stacking energy: -115.247 Base-Backbone interact. energy: -0.070 local terms energy: -125.973963 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -293.288529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.288529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.288529 (E_RNA) where: Base-Base interactions energy: -193.699 where: short stacking energy: -91.105 Base-Backbone interact. energy: -0.630 local terms energy: -98.960431 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -16.271 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: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -142.116264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.116264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.116264 (E_RNA) where: Base-Base interactions energy: -50.186 where: short stacking energy: -47.490 Base-Backbone interact. energy: -0.691 local terms energy: -91.238760 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -4.264 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: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -602.784921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.784921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.784921 (E_RNA) where: Base-Base interactions energy: -447.268 where: short stacking energy: -178.265 Base-Backbone interact. energy: -0.010 local terms energy: -155.507451 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -23.118 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -586.241102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.241102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.241102 (E_RNA) where: Base-Base interactions energy: -435.930 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.917 local terms energy: -149.394032 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -44.433 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: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -594.179417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.179417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.179417 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.157 local terms energy: -160.414175 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.759 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: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -541.843646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.843646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.843646 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.785 local terms energy: -145.101486 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -501.576748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.576748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576748 (E_RNA) where: Base-Base interactions energy: -349.089 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.026 local terms energy: -152.461698 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -399.131183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.131183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.131183 (E_RNA) where: Base-Base interactions energy: -277.186 where: short stacking energy: -105.250 Base-Backbone interact. energy: -0.467 local terms energy: -121.477567 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -30.378 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: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -426.700653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.700653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.700653 (E_RNA) where: Base-Base interactions energy: -306.094 where: short stacking energy: -130.776 Base-Backbone interact. energy: -0.369 local terms energy: -120.236815 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -19.774 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: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -327.945140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.945140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.945140 (E_RNA) where: Base-Base interactions energy: -225.013 where: short stacking energy: -101.769 Base-Backbone interact. energy: -0.409 local terms energy: -102.522757 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -20.448 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: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -292.256293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.256293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.256293 (E_RNA) where: Base-Base interactions energy: -184.998 where: short stacking energy: -85.842 Base-Backbone interact. energy: -0.179 local terms energy: -107.078410 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -15.707 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: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -132.766781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.766781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.766781 (E_RNA) where: Base-Base interactions energy: -46.624 where: short stacking energy: -35.582 Base-Backbone interact. energy: -1.275 local terms energy: -84.867737 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: 4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -603.395686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.395686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.395686 (E_RNA) where: Base-Base interactions energy: -443.217 where: short stacking energy: -174.903 Base-Backbone interact. energy: -0.046 local terms energy: -160.132960 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -48.942 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -596.477810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.477810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.477810 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.489 local terms energy: -160.523221 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -592.477704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.477704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.477704 (E_RNA) where: Base-Base interactions energy: -435.939 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.254 local terms energy: -158.472804 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -26.235 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: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -539.605941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.605941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.605941 (E_RNA) where: Base-Base interactions energy: -415.997 where: short stacking energy: -156.884 Base-Backbone interact. energy: 0.662 local terms energy: -124.289369 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -495.419957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.419957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.419957 (E_RNA) where: Base-Base interactions energy: -355.777 where: short stacking energy: -149.592 Base-Backbone interact. energy: 0.019 local terms energy: -139.662043 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -36.848 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: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -425.015163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.015163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.015163 (E_RNA) where: Base-Base interactions energy: -302.828 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.267 local terms energy: -121.919927 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -27.186 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: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -380.744923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.744923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.744923 (E_RNA) where: Base-Base interactions energy: -263.751 where: short stacking energy: -113.502 Base-Backbone interact. energy: -0.968 local terms energy: -116.025997 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -26.676 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: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -298.378686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.378686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.378686 (E_RNA) where: Base-Base interactions energy: -195.947 where: short stacking energy: -93.142 Base-Backbone interact. energy: -0.387 local terms energy: -102.043887 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -272.350056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.350056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.350056 (E_RNA) where: Base-Base interactions energy: -169.821 where: short stacking energy: -83.114 Base-Backbone interact. energy: -1.238 local terms energy: -102.490695 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -159.364527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.364527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.364527 (E_RNA) where: Base-Base interactions energy: -85.432 where: short stacking energy: -49.962 Base-Backbone interact. energy: -1.293 local terms energy: -72.639339 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: 1.270 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: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -600.798643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.798643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.798643 (E_RNA) where: Base-Base interactions energy: -436.033 where: short stacking energy: -175.799 Base-Backbone interact. energy: -0.014 local terms energy: -164.750954 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -601.795609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.795609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795609 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -175.931 Base-Backbone interact. energy: -0.042 local terms energy: -159.294443 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -46.307 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: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -590.260721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.260721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.260721 (E_RNA) where: Base-Base interactions energy: -432.596 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.000 local terms energy: -157.664091 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -25.889 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -554.612051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.612051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.612051 (E_RNA) where: Base-Base interactions energy: -405.431 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.129 local terms energy: -149.051662 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -447.447925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.447925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.447925 (E_RNA) where: Base-Base interactions energy: -306.417 where: short stacking energy: -135.694 Base-Backbone interact. energy: -0.099 local terms energy: -140.931718 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -30.518 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: 56 Temperature: 1.150000 Total energy: -485.956818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.956818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.956818 (E_RNA) where: Base-Base interactions energy: -345.671 where: short stacking energy: -136.448 Base-Backbone interact. energy: -0.791 local terms energy: -139.495513 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -37.444 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: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -370.482769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.482769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.482769 (E_RNA) where: Base-Base interactions energy: -265.679 where: short stacking energy: -114.991 Base-Backbone interact. energy: -1.304 local terms energy: -103.499802 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -309.154172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.154172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.154172 (E_RNA) where: Base-Base interactions energy: -199.778 where: short stacking energy: -99.289 Base-Backbone interact. energy: 1.838 local terms energy: -111.214171 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -315.066910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.066910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.066910 (E_RNA) where: Base-Base interactions energy: -206.546 where: short stacking energy: -101.638 Base-Backbone interact. energy: -0.305 local terms energy: -108.215982 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -137.053040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.053040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.053040 (E_RNA) where: Base-Base interactions energy: -52.631 where: short stacking energy: -46.330 Base-Backbone interact. energy: -0.266 local terms energy: -84.156207 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: 2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -604.807930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.807930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.807930 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.076 local terms energy: -167.014366 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -26.770 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: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -601.962745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.962745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.962745 (E_RNA) where: Base-Base interactions energy: -438.306 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.001 local terms energy: -163.655315 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -592.846866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.846866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.846866 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -174.031 Base-Backbone interact. energy: -0.002 local terms energy: -156.965691 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -48.808 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: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -532.586350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.586350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.586350 (E_RNA) where: Base-Base interactions energy: -390.244 where: short stacking energy: -156.314 Base-Backbone interact. energy: 0.159 local terms energy: -143.810744 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -449.369485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.369485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.369485 (E_RNA) where: Base-Base interactions energy: -321.139 where: short stacking energy: -140.328 Base-Backbone interact. energy: -0.167 local terms energy: -128.062781 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -485.575485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.575485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.575485 (E_RNA) where: Base-Base interactions energy: -354.205 where: short stacking energy: -145.509 Base-Backbone interact. energy: -0.653 local terms energy: -130.717546 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -36.022 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: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -352.509133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.509133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.509133 (E_RNA) where: Base-Base interactions energy: -233.429 where: short stacking energy: -94.189 Base-Backbone interact. energy: -0.582 local terms energy: -118.498853 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -343.767051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.767051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.767051 (E_RNA) where: Base-Base interactions energy: -232.047 where: short stacking energy: -102.751 Base-Backbone interact. energy: -1.213 local terms energy: -110.507551 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -19.990 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: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -320.059656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.059656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.059656 (E_RNA) where: Base-Base interactions energy: -217.343 where: short stacking energy: -99.033 Base-Backbone interact. energy: -0.904 local terms energy: -102.595759 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -142.615149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.615149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.615149 (E_RNA) where: Base-Base interactions energy: -58.909 where: short stacking energy: -58.819 Base-Backbone interact. energy: -0.475 local terms energy: -83.231048 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -604.673108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.673108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.673108 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -165.981 Base-Backbone interact. energy: -1.192 local terms energy: -173.800658 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -590.901456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.901456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.901456 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.080 local terms energy: -156.632335 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -45.742 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -596.019938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.019938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.019938 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -177.596 Base-Backbone interact. energy: -0.286 local terms energy: -158.520367 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -48.455 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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -510.374446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.374446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.374446 (E_RNA) where: Base-Base interactions energy: -380.487 where: short stacking energy: -146.978 Base-Backbone interact. energy: 4.607 local terms energy: -134.494430 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -32.656 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: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -483.042136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.042136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.042136 (E_RNA) where: Base-Base interactions energy: -349.028 where: short stacking energy: -143.454 Base-Backbone interact. energy: 1.085 local terms energy: -135.099138 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -432.260843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.260843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.260843 (E_RNA) where: Base-Base interactions energy: -313.383 where: short stacking energy: -135.362 Base-Backbone interact. energy: -0.979 local terms energy: -117.898581 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -352.617643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.617643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.617643 (E_RNA) where: Base-Base interactions energy: -228.144 where: short stacking energy: -103.955 Base-Backbone interact. energy: -0.715 local terms energy: -123.757736 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -340.944460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.944460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.944460 (E_RNA) where: Base-Base interactions energy: -228.065 where: short stacking energy: -120.112 Base-Backbone interact. energy: -0.117 local terms energy: -112.762358 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -32.251 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: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -346.422199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.422199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.422199 (E_RNA) where: Base-Base interactions energy: -223.860 where: short stacking energy: -111.121 Base-Backbone interact. energy: -0.268 local terms energy: -122.294283 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -24.795 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: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -141.857983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.857983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.857983 (E_RNA) where: Base-Base interactions energy: -56.179 where: short stacking energy: -37.625 Base-Backbone interact. energy: -0.624 local terms energy: -85.054964 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -608.437157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.437157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.437157 (E_RNA) where: Base-Base interactions energy: -436.873 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.014 local terms energy: -171.549352 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -26.439 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: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -594.067635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.067635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.067635 (E_RNA) where: Base-Base interactions energy: -441.274 where: short stacking energy: -179.803 Base-Backbone interact. energy: -0.459 local terms energy: -152.334549 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -583.288844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.288844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.288844 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.218 local terms energy: -157.524115 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -48.513 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: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -525.572176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.572176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.572176 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -146.522 Base-Backbone interact. energy: 0.454 local terms energy: -138.235462 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -35.100 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: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -491.549154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.549154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.549154 (E_RNA) where: Base-Base interactions energy: -349.663 where: short stacking energy: -149.070 Base-Backbone interact. energy: 0.165 local terms energy: -142.050956 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -35.269 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: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -492.643029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.643029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.643029 (E_RNA) where: Base-Base interactions energy: -351.525 where: short stacking energy: -143.632 Base-Backbone interact. energy: -0.587 local terms energy: -140.531012 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -39.728 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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -343.423940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.423940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.423940 (E_RNA) where: Base-Base interactions energy: -233.494 where: short stacking energy: -97.592 Base-Backbone interact. energy: -0.789 local terms energy: -109.946031 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -287.645271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.645271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.645271 (E_RNA) where: Base-Base interactions energy: -179.272 where: short stacking energy: -86.899 Base-Backbone interact. energy: -0.857 local terms energy: -107.516292 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -293.877265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.877265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.877265 (E_RNA) where: Base-Base interactions energy: -187.830 where: short stacking energy: -79.764 Base-Backbone interact. energy: -2.086 local terms energy: -104.973330 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -21.316 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: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -133.671731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.671731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.671731 (E_RNA) where: Base-Base interactions energy: -46.694 where: short stacking energy: -46.694 Base-Backbone interact. energy: -0.219 local terms energy: -86.758858 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -599.466088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.466088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.466088 (E_RNA) where: Base-Base interactions energy: -437.325 where: short stacking energy: -174.923 Base-Backbone interact. energy: -0.240 local terms energy: -161.901306 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -606.833428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.833428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.833428 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.198 local terms energy: -165.032403 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -46.728 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: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -571.083659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.083659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.083659 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.336 local terms energy: -148.837899 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -530.717169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.717169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.717169 (E_RNA) where: Base-Base interactions energy: -393.600 where: short stacking energy: -150.292 Base-Backbone interact. energy: -0.041 local terms energy: -137.730221 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -476.255552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.255552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.255552 (E_RNA) where: Base-Base interactions energy: -335.471 where: short stacking energy: -138.445 Base-Backbone interact. energy: -1.075 local terms energy: -139.710065 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -500.699537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.699537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.699537 (E_RNA) where: Base-Base interactions energy: -352.473 where: short stacking energy: -144.128 Base-Backbone interact. energy: 0.404 local terms energy: -148.630893 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -33.645 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: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -348.178218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.178218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.178218 (E_RNA) where: Base-Base interactions energy: -221.510 where: short stacking energy: -102.162 Base-Backbone interact. energy: -1.197 local terms energy: -125.470955 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -24.988 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: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -305.178064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.178064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.178064 (E_RNA) where: Base-Base interactions energy: -196.461 where: short stacking energy: -100.584 Base-Backbone interact. energy: -0.400 local terms energy: -108.316843 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -17.634 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: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -308.865225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.865225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.865225 (E_RNA) where: Base-Base interactions energy: -195.400 where: short stacking energy: -91.276 Base-Backbone interact. energy: -0.778 local terms energy: -112.686789 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -137.701369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.701369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.701369 (E_RNA) where: Base-Base interactions energy: -49.234 where: short stacking energy: -45.931 Base-Backbone interact. energy: -1.027 local terms energy: -87.994262 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -606.183592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.183592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.183592 (E_RNA) where: Base-Base interactions energy: -442.902 where: short stacking energy: -178.590 Base-Backbone interact. energy: -0.001 local terms energy: -163.280635 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -48.898 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: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -588.170485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.170485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.170485 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -175.925 Base-Backbone interact. energy: -0.592 local terms energy: -152.571813 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.433 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: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -585.916880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.916880 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.148 local terms energy: -157.494009 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -21.660 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: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -532.072144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.072144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.072144 (E_RNA) where: Base-Base interactions energy: -392.301 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.894 local terms energy: -138.877900 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -494.066831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.066831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.066831 (E_RNA) where: Base-Base interactions energy: -355.581 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.380 local terms energy: -138.105893 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -35.614 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: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -475.466239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.466239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.466239 (E_RNA) where: Base-Base interactions energy: -337.238 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.043 local terms energy: -138.185208 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -33.314 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -358.667324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.667324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.667324 (E_RNA) where: Base-Base interactions energy: -241.839 where: short stacking energy: -96.985 Base-Backbone interact. energy: -0.680 local terms energy: -116.288530 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -324.761539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.761539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.761539 (E_RNA) where: Base-Base interactions energy: -215.757 where: short stacking energy: -105.668 Base-Backbone interact. energy: 1.605 local terms energy: -110.609911 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -280.968284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.968284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.968284 (E_RNA) where: Base-Base interactions energy: -195.712 where: short stacking energy: -91.982 Base-Backbone interact. energy: -1.362 local terms energy: -84.457593 where: bonds (distance) C4'-P energy: -8.462 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -3.628 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -136.513756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.513756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.513756 (E_RNA) where: Base-Base interactions energy: -53.259 where: short stacking energy: -52.547 Base-Backbone interact. energy: -0.640 local terms energy: -82.614592 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -0.318 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -601.463893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.463893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.463893 (E_RNA) where: Base-Base interactions energy: -435.635 where: short stacking energy: -173.617 Base-Backbone interact. energy: -0.049 local terms energy: -165.779312 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -596.390727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.390727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.390727 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -174.440 Base-Backbone interact. energy: -0.001 local terms energy: -159.162688 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -575.795950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.795950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.795950 (E_RNA) where: Base-Base interactions energy: -433.468 where: short stacking energy: -167.569 Base-Backbone interact. energy: 0.124 local terms energy: -142.451313 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -537.894796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.894796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.894796 (E_RNA) where: Base-Base interactions energy: -402.902 where: short stacking energy: -158.993 Base-Backbone interact. energy: 0.634 local terms energy: -135.637252 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -504.248241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.248241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.248241 (E_RNA) where: Base-Base interactions energy: -369.089 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.004 local terms energy: -135.155017 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -36.607 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: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -482.603863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.603863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.603863 (E_RNA) where: Base-Base interactions energy: -350.323 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.439 local terms energy: -131.841981 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -39.255 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: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -353.329667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.329667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.329667 (E_RNA) where: Base-Base interactions energy: -222.916 where: short stacking energy: -97.754 Base-Backbone interact. energy: -0.775 local terms energy: -129.638466 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -23.972 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: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -342.160009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.160009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.160009 (E_RNA) where: Base-Base interactions energy: -226.599 where: short stacking energy: -107.578 Base-Backbone interact. energy: 4.060 local terms energy: -119.620845 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -290.879043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.879043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.879043 (E_RNA) where: Base-Base interactions energy: -185.512 where: short stacking energy: -84.887 Base-Backbone interact. energy: -0.533 local terms energy: -105.705839 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -159.427593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.427593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.427593 (E_RNA) where: Base-Base interactions energy: -82.476 where: short stacking energy: -52.202 Base-Backbone interact. energy: -1.760 local terms energy: -75.207631 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -11.679 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: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -605.864671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.864671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.864671 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.037 local terms energy: -170.243797 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -50.994 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: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -600.358438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.358438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358438 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.449 local terms energy: -163.248903 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -24.831 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: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -579.475165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.475165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.475165 (E_RNA) where: Base-Base interactions energy: -431.278 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.325 local terms energy: -147.872125 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -44.032 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -526.164118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.164118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.164118 (E_RNA) where: Base-Base interactions energy: -377.233 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.058 local terms energy: -148.872647 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -39.697 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: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -503.719531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.719531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.719531 (E_RNA) where: Base-Base interactions energy: -362.645 where: short stacking energy: -142.674 Base-Backbone interact. energy: 0.045 local terms energy: -141.914384 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -480.478809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.478809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.478809 (E_RNA) where: Base-Base interactions energy: -354.467 where: short stacking energy: -142.826 Base-Backbone interact. energy: 1.290 local terms energy: -127.519271 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -360.274251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.274251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.274251 (E_RNA) where: Base-Base interactions energy: -246.133 where: short stacking energy: -108.586 Base-Backbone interact. energy: 0.926 local terms energy: -116.449012 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -301.731334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.731334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.731334 (E_RNA) where: Base-Base interactions energy: -191.883 where: short stacking energy: -100.796 Base-Backbone interact. energy: -0.364 local terms energy: -110.284963 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -3.590 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -283.601676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.601676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.601676 (E_RNA) where: Base-Base interactions energy: -191.441 where: short stacking energy: -91.620 Base-Backbone interact. energy: -0.363 local terms energy: -91.798449 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -17.405 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: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -135.141382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.141382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.141382 (E_RNA) where: Base-Base interactions energy: -48.166 where: short stacking energy: -33.493 Base-Backbone interact. energy: 0.780 local terms energy: -87.755755 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: 6.436 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: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -602.407039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.407039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.407039 (E_RNA) where: Base-Base interactions energy: -440.403 where: short stacking energy: -179.419 Base-Backbone interact. energy: -0.292 local terms energy: -161.711352 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -45.937 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: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -598.203746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.203746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.203746 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.004 local terms energy: -168.243262 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -26.151 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -591.616251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.616251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616251 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -173.796 Base-Backbone interact. energy: -0.280 local terms energy: -161.877388 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -543.423861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.423861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.423861 (E_RNA) where: Base-Base interactions energy: -394.520 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.114 local terms energy: -148.790574 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -44.406 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: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -499.701393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.701393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.701393 (E_RNA) where: Base-Base interactions energy: -358.181 where: short stacking energy: -145.702 Base-Backbone interact. energy: -0.799 local terms energy: -140.722313 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -39.090 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: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -497.196031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.196031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.196031 (E_RNA) where: Base-Base interactions energy: -367.079 where: short stacking energy: -147.769 Base-Backbone interact. energy: 0.546 local terms energy: -130.809230 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -330.853172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.853172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.853172 (E_RNA) where: Base-Base interactions energy: -208.351 where: short stacking energy: -107.079 Base-Backbone interact. energy: -0.381 local terms energy: -124.406929 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -299.503296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.503296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.503296 (E_RNA) where: Base-Base interactions energy: -193.723 where: short stacking energy: -80.555 Base-Backbone interact. energy: 0.379 local terms energy: -106.159676 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -250.945811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.945811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.945811 (E_RNA) where: Base-Base interactions energy: -163.131 where: short stacking energy: -80.256 Base-Backbone interact. energy: -0.567 local terms energy: -88.532199 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -130.937452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.937452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.937452 (E_RNA) where: Base-Base interactions energy: -53.112 where: short stacking energy: -49.435 Base-Backbone interact. energy: -1.086 local terms energy: -76.739471 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -6.712 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: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -606.288075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.288075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.288075 (E_RNA) where: Base-Base interactions energy: -435.879 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.632 local terms energy: -169.777102 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -50.170 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: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -603.745482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.745482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.745482 (E_RNA) where: Base-Base interactions energy: -441.598 where: short stacking energy: -177.859 Base-Backbone interact. energy: -0.001 local terms energy: -162.146637 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -52.123 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: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -593.663981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.663981 (E_RNA) where: Base-Base interactions energy: -431.172 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.006 local terms energy: -162.485488 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -47.075 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: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -564.448944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.448944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.448944 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.955 local terms energy: -140.384957 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -488.399661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.399661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.399661 (E_RNA) where: Base-Base interactions energy: -344.620 where: short stacking energy: -134.546 Base-Backbone interact. energy: -0.117 local terms energy: -143.662731 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -481.425254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.425254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.425254 (E_RNA) where: Base-Base interactions energy: -349.595 where: short stacking energy: -136.119 Base-Backbone interact. energy: 1.692 local terms energy: -133.904601 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -328.867672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.867672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.867672 (E_RNA) where: Base-Base interactions energy: -221.080 where: short stacking energy: -94.630 Base-Backbone interact. energy: -0.295 local terms energy: -107.492387 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -14.992 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: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -303.074151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.074151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.074151 (E_RNA) where: Base-Base interactions energy: -196.515 where: short stacking energy: -95.545 Base-Backbone interact. energy: 2.327 local terms energy: -109.005118 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -272.063748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.063748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.063748 (E_RNA) where: Base-Base interactions energy: -159.202 where: short stacking energy: -72.849 Base-Backbone interact. energy: 1.487 local terms energy: -114.348199 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -11.739 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: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -129.916226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.916226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.916226 (E_RNA) where: Base-Base interactions energy: -48.161 where: short stacking energy: -34.900 Base-Backbone interact. energy: 0.014 local terms energy: -81.769038 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: 1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -608.475534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.475534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.475534 (E_RNA) where: Base-Base interactions energy: -444.278 where: short stacking energy: -179.273 Base-Backbone interact. energy: -0.047 local terms energy: -164.149709 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -51.393 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: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -589.672053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.672053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.672053 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.212 local terms energy: -159.098571 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -585.948065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.948065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.948065 (E_RNA) where: Base-Base interactions energy: -430.286 where: short stacking energy: -174.007 Base-Backbone interact. energy: -0.751 local terms energy: -154.911337 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -47.427 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: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -591.332201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.332201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.332201 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -176.873 Base-Backbone interact. energy: -0.001 local terms energy: -151.204520 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -500.058687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.058687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.058687 (E_RNA) where: Base-Base interactions energy: -359.320 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.632 local terms energy: -140.107247 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -31.617 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: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -440.508613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.508613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.508613 (E_RNA) where: Base-Base interactions energy: -303.872 where: short stacking energy: -131.607 Base-Backbone interact. energy: -0.194 local terms energy: -137.327859 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -367.810709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.810709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.810709 (E_RNA) where: Base-Base interactions energy: -241.797 where: short stacking energy: -119.776 Base-Backbone interact. energy: -0.520 local terms energy: -125.493972 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -30.972 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: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -304.549347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.549347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.549347 (E_RNA) where: Base-Base interactions energy: -191.567 where: short stacking energy: -93.996 Base-Backbone interact. energy: -0.587 local terms energy: -112.395724 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -20.733 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: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -266.469122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.469122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.469122 (E_RNA) where: Base-Base interactions energy: -161.517 where: short stacking energy: -69.561 Base-Backbone interact. energy: 0.256 local terms energy: -105.207423 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -132.928096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.928096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.928096 (E_RNA) where: Base-Base interactions energy: -57.263 where: short stacking energy: -53.149 Base-Backbone interact. energy: -0.324 local terms energy: -75.340643 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: 2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -609.251642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.251642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.251642 (E_RNA) where: Base-Base interactions energy: -446.014 where: short stacking energy: -181.899 Base-Backbone interact. energy: -0.043 local terms energy: -163.194681 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -50.273 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: 67 Temperature: 0.950000 Total energy: -596.878947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.878947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.878947 (E_RNA) where: Base-Base interactions energy: -436.863 where: short stacking energy: -173.819 Base-Backbone interact. energy: -0.020 local terms energy: -159.995973 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -583.865256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.865256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.865256 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.597 local terms energy: -153.209199 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.189 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: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -587.823890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.823890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.823890 (E_RNA) where: Base-Base interactions energy: -422.796 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.066 local terms energy: -164.962253 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -47.510 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: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -493.586350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.586350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.586350 (E_RNA) where: Base-Base interactions energy: -360.618 where: short stacking energy: -158.500 Base-Backbone interact. energy: 0.808 local terms energy: -133.776365 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -447.951226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.951226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.951226 (E_RNA) where: Base-Base interactions energy: -309.037 where: short stacking energy: -133.014 Base-Backbone interact. energy: -1.289 local terms energy: -137.625351 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -34.371 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: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -336.286359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.286359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.286359 (E_RNA) where: Base-Base interactions energy: -221.382 where: short stacking energy: -110.936 Base-Backbone interact. energy: -0.941 local terms energy: -113.963363 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -29.173 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: 67 Temperature: 1.250000 Total energy: -288.693147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.693147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.693147 (E_RNA) where: Base-Base interactions energy: -194.519 where: short stacking energy: -95.544 Base-Backbone interact. energy: -0.220 local terms energy: -94.243274 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -214.734212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.734212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.734212 (E_RNA) where: Base-Base interactions energy: -126.559 where: short stacking energy: -53.705 Base-Backbone interact. energy: -0.534 local terms energy: -89.083970 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -161.572665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.572665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.572665 (E_RNA) where: Base-Base interactions energy: -77.353 where: short stacking energy: -51.350 Base-Backbone interact. energy: 1.958 local terms energy: -87.162577 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -9.357 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -4.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -607.406186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.406186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.406186 (E_RNA) where: Base-Base interactions energy: -440.311 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.000 local terms energy: -167.095150 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -590.322725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.322725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322725 (E_RNA) where: Base-Base interactions energy: -439.787 where: short stacking energy: -178.801 Base-Backbone interact. energy: -0.093 local terms energy: -150.443130 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -594.228221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.228221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.228221 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -174.351 Base-Backbone interact. energy: -0.639 local terms energy: -153.734393 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -21.831 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -573.184085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.184085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.184085 (E_RNA) where: Base-Base interactions energy: -423.418 where: short stacking energy: -166.484 Base-Backbone interact. energy: 0.093 local terms energy: -149.859728 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -459.527465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.527465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.527465 (E_RNA) where: Base-Base interactions energy: -326.615 where: short stacking energy: -137.274 Base-Backbone interact. energy: -0.507 local terms energy: -132.406215 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -27.311 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: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -465.203514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.203514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.203514 (E_RNA) where: Base-Base interactions energy: -333.784 where: short stacking energy: -130.635 Base-Backbone interact. energy: -0.288 local terms energy: -131.151772 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -271.065397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.065397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.065397 (E_RNA) where: Base-Base interactions energy: -175.747 where: short stacking energy: -87.255 Base-Backbone interact. energy: -0.381 local terms energy: -94.937421 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -12.994 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: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -346.123373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.123373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.123373 (E_RNA) where: Base-Base interactions energy: -237.572 where: short stacking energy: -99.338 Base-Backbone interact. energy: -0.142 local terms energy: -108.409958 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -197.508521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.508521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.508521 (E_RNA) where: Base-Base interactions energy: -98.469 where: short stacking energy: -76.439 Base-Backbone interact. energy: -1.184 local terms energy: -99.222926 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -156.302599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.302599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.302599 (E_RNA) where: Base-Base interactions energy: -79.848 where: short stacking energy: -60.174 Base-Backbone interact. energy: 1.009 local terms energy: -77.474583 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -603.544999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.544999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.544999 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.048 local terms energy: -159.507311 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -582.297636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.297636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.297636 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.101 local terms energy: -157.273663 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -42.993 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: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -588.099259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.099259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.099259 (E_RNA) where: Base-Base interactions energy: -444.570 where: short stacking energy: -174.229 Base-Backbone interact. energy: -0.648 local terms energy: -142.881416 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.324 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -578.423218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.423218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.423218 (E_RNA) where: Base-Base interactions energy: -417.471 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.498 local terms energy: -160.454647 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -46.562 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: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -480.379233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.379233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.379233 (E_RNA) where: Base-Base interactions energy: -340.352 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.331 local terms energy: -139.720084 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -487.851123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.851123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.851123 (E_RNA) where: Base-Base interactions energy: -349.629 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.254 local terms energy: -137.968656 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -289.691430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.691430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.691430 (E_RNA) where: Base-Base interactions energy: -173.104 where: short stacking energy: -97.953 Base-Backbone interact. energy: -0.551 local terms energy: -116.792202 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -331.899877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.899877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.899877 (E_RNA) where: Base-Base interactions energy: -226.120 where: short stacking energy: -92.590 Base-Backbone interact. energy: -0.904 local terms energy: -104.875803 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -195.283960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.283960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.283960 (E_RNA) where: Base-Base interactions energy: -97.664 where: short stacking energy: -54.226 Base-Backbone interact. energy: 0.750 local terms energy: -99.340566 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -134.938798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.938798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.938798 (E_RNA) where: Base-Base interactions energy: -59.955 where: short stacking energy: -31.767 Base-Backbone interact. energy: 1.658 local terms energy: -76.812878 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: 2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -604.753942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.753942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.753942 (E_RNA) where: Base-Base interactions energy: -443.588 where: short stacking energy: -177.716 Base-Backbone interact. energy: -0.488 local terms energy: -160.678688 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -598.893869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.893869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.893869 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -176.493 Base-Backbone interact. energy: -0.239 local terms energy: -159.911395 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.407 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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -591.308026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.308026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.308026 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.018 local terms energy: -160.423839 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -587.171063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.171063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.171063 (E_RNA) where: Base-Base interactions energy: -435.811 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.001 local terms energy: -151.359101 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -468.083732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.083732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.083732 (E_RNA) where: Base-Base interactions energy: -333.435 where: short stacking energy: -143.276 Base-Backbone interact. energy: -0.381 local terms energy: -134.267525 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -40.469 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -478.634186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.634186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.634186 (E_RNA) where: Base-Base interactions energy: -340.730 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.228 local terms energy: -137.675948 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -36.214 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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -325.825489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.825489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.825489 (E_RNA) where: Base-Base interactions energy: -211.541 where: short stacking energy: -99.821 Base-Backbone interact. energy: -0.265 local terms energy: -114.019105 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -24.416 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: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -265.065515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.065515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.065515 (E_RNA) where: Base-Base interactions energy: -167.950 where: short stacking energy: -80.465 Base-Backbone interact. energy: -0.231 local terms energy: -96.884973 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -10.628 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: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -225.047056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.047056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.047056 (E_RNA) where: Base-Base interactions energy: -140.126 where: short stacking energy: -65.801 Base-Backbone interact. energy: -0.944 local terms energy: -83.984690 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -123.418457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.418457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.418457 (E_RNA) where: Base-Base interactions energy: -48.941 where: short stacking energy: -36.529 Base-Backbone interact. energy: 0.089 local terms energy: -74.567045 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: 5.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -607.276267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.276267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.276267 (E_RNA) where: Base-Base interactions energy: -444.470 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.004 local terms energy: -164.539768 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -597.421097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.421097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.421097 (E_RNA) where: Base-Base interactions energy: -440.879 where: short stacking energy: -174.839 Base-Backbone interact. energy: -0.004 local terms energy: -156.538332 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -16.930 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: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -584.172206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172206 (E_RNA) where: Base-Base interactions energy: -430.301 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.165 local terms energy: -153.706467 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -43.356 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: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -578.823246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.823246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.823246 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -172.111 Base-Backbone interact. energy: -0.041 local terms energy: -148.241661 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -24.337 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: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -494.419055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.419055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.419055 (E_RNA) where: Base-Base interactions energy: -364.564 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.688 local terms energy: -129.166873 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -39.429 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: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -468.715456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.715456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.715456 (E_RNA) where: Base-Base interactions energy: -328.732 where: short stacking energy: -136.124 Base-Backbone interact. energy: -0.336 local terms energy: -139.647707 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -335.903654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.903654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.903654 (E_RNA) where: Base-Base interactions energy: -224.587 where: short stacking energy: -96.857 Base-Backbone interact. energy: -0.889 local terms energy: -110.428000 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -22.999 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: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -256.461300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.461300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.461300 (E_RNA) where: Base-Base interactions energy: -173.240 where: short stacking energy: -77.238 Base-Backbone interact. energy: -0.701 local terms energy: -84.099479 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -5.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -237.655066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.655066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.655066 (E_RNA) where: Base-Base interactions energy: -135.971 where: short stacking energy: -80.824 Base-Backbone interact. energy: -0.739 local terms energy: -100.945159 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -11.203 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: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -144.878881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.878881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.878881 (E_RNA) where: Base-Base interactions energy: -58.518 where: short stacking energy: -45.543 Base-Backbone interact. energy: 0.334 local terms energy: -86.694423 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -2.012 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: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -605.617669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.617669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.617669 (E_RNA) where: Base-Base interactions energy: -444.157 where: short stacking energy: -176.572 Base-Backbone interact. energy: -0.403 local terms energy: -161.058354 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -26.859 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: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -594.646298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.646298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.646298 (E_RNA) where: Base-Base interactions energy: -435.862 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.041 local terms energy: -158.743382 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -45.811 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: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -581.100827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.100827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.100827 (E_RNA) where: Base-Base interactions energy: -421.889 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.001 local terms energy: -159.485419 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -23.753 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: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -589.734786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.734786 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.001 local terms energy: -154.703578 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -47.149 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: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -480.229718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.229718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.229718 (E_RNA) where: Base-Base interactions energy: -348.895 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.043 local terms energy: -131.489564 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -472.896696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.896696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.896696 (E_RNA) where: Base-Base interactions energy: -330.024 where: short stacking energy: -137.135 Base-Backbone interact. energy: -0.060 local terms energy: -142.813143 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -329.041080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.041080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.041080 (E_RNA) where: Base-Base interactions energy: -211.974 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.530 local terms energy: -116.892858 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -324.768611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.768611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.768611 (E_RNA) where: Base-Base interactions energy: -213.621 where: short stacking energy: -92.839 Base-Backbone interact. energy: -0.308 local terms energy: -111.975164 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -260.023288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.023288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.023288 (E_RNA) where: Base-Base interactions energy: -152.897 where: short stacking energy: -76.284 Base-Backbone interact. energy: -0.374 local terms energy: -106.751642 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -141.621441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.621441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.621441 (E_RNA) where: Base-Base interactions energy: -57.742 where: short stacking energy: -56.808 Base-Backbone interact. energy: -0.637 local terms energy: -83.242339 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -14.361 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: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -606.984274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.984274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.984274 (E_RNA) where: Base-Base interactions energy: -442.709 where: short stacking energy: -178.360 Base-Backbone interact. energy: -0.122 local terms energy: -164.153695 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -49.462 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: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -577.433891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.433891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.433891 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.088 local terms energy: -154.737769 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -592.088745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.088745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.088745 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.004 local terms energy: -160.216101 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -587.063191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.063191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.063191 (E_RNA) where: Base-Base interactions energy: -429.414 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.001 local terms energy: -157.647841 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -494.177380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.177380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.177380 (E_RNA) where: Base-Base interactions energy: -341.563 where: short stacking energy: -139.976 Base-Backbone interact. energy: -0.398 local terms energy: -152.644063 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -485.379096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.379096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.379096 (E_RNA) where: Base-Base interactions energy: -348.209 where: short stacking energy: -145.556 Base-Backbone interact. energy: -0.891 local terms energy: -136.278621 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -37.180 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: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -287.399672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.399672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.399672 (E_RNA) where: Base-Base interactions energy: -176.111 where: short stacking energy: -86.791 Base-Backbone interact. energy: 0.177 local terms energy: -111.466085 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -14.591 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: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -367.108017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.108017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.108017 (E_RNA) where: Base-Base interactions energy: -240.229 where: short stacking energy: -114.305 Base-Backbone interact. energy: -0.186 local terms energy: -127.215766 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -280.135682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.135682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.135682 (E_RNA) where: Base-Base interactions energy: -171.197 where: short stacking energy: -86.139 Base-Backbone interact. energy: -0.251 local terms energy: -108.687061 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -21.107 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: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -160.358073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.358073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.358073 (E_RNA) where: Base-Base interactions energy: -63.784 where: short stacking energy: -58.984 Base-Backbone interact. energy: 1.634 local terms energy: -99.915112 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -609.235513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.235513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.235513 (E_RNA) where: Base-Base interactions energy: -444.425 where: short stacking energy: -176.243 Base-Backbone interact. energy: -0.015 local terms energy: -164.794898 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -591.013749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.013749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.013749 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.001 local terms energy: -161.184950 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -586.859299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.859299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.859299 (E_RNA) where: Base-Base interactions energy: -429.020 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.002 local terms energy: -157.926138 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -583.132109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.132109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.132109 (E_RNA) where: Base-Base interactions energy: -423.770 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.244 local terms energy: -159.118455 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -509.417921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.417921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.417921 (E_RNA) where: Base-Base interactions energy: -376.157 where: short stacking energy: -142.358 Base-Backbone interact. energy: -0.166 local terms energy: -133.094969 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -479.524994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.524994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.524994 (E_RNA) where: Base-Base interactions energy: -341.485 where: short stacking energy: -145.747 Base-Backbone interact. energy: -0.240 local terms energy: -137.800157 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -408.365370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.365370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.365370 (E_RNA) where: Base-Base interactions energy: -292.844 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.158 local terms energy: -115.363485 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -25.517 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: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -277.188194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.188194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.188194 (E_RNA) where: Base-Base interactions energy: -172.757 where: short stacking energy: -69.627 Base-Backbone interact. energy: -0.157 local terms energy: -104.274897 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -261.945113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.945113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.945113 (E_RNA) where: Base-Base interactions energy: -157.409 where: short stacking energy: -75.276 Base-Backbone interact. energy: -0.861 local terms energy: -103.676040 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -142.158749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.158749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.158749 (E_RNA) where: Base-Base interactions energy: -58.181 where: short stacking energy: -44.318 Base-Backbone interact. energy: -0.480 local terms energy: -83.789346 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -605.383766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.383766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.383766 (E_RNA) where: Base-Base interactions energy: -448.717 where: short stacking energy: -179.707 Base-Backbone interact. energy: -0.290 local terms energy: -156.376534 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -24.764 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: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -598.823528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.823528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.823528 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -176.703 Base-Backbone interact. energy: -0.290 local terms energy: -163.893521 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -48.090 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: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -593.224092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.224092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.224092 (E_RNA) where: Base-Base interactions energy: -434.874 where: short stacking energy: -176.649 Base-Backbone interact. energy: -0.966 local terms energy: -157.383501 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -47.861 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: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -595.261250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.261250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261250 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.000 local terms energy: -165.414220 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.904 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: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -519.039140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.039140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.039140 (E_RNA) where: Base-Base interactions energy: -379.039 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.279 local terms energy: -139.721755 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -40.522 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: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -478.600497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.600497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.600497 (E_RNA) where: Base-Base interactions energy: -344.938 where: short stacking energy: -138.929 Base-Backbone interact. energy: -0.783 local terms energy: -133.354626 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -430.753507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.753507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.753507 (E_RNA) where: Base-Base interactions energy: -299.662 where: short stacking energy: -123.621 Base-Backbone interact. energy: -0.413 local terms energy: -130.678769 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -28.890 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: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -275.865796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.865796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.865796 (E_RNA) where: Base-Base interactions energy: -167.811 where: short stacking energy: -85.949 Base-Backbone interact. energy: -0.310 local terms energy: -107.744463 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -280.164274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.164274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.164274 (E_RNA) where: Base-Base interactions energy: -173.360 where: short stacking energy: -80.179 Base-Backbone interact. energy: -0.267 local terms energy: -107.170286 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -130.031019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.031019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.031019 (E_RNA) where: Base-Base interactions energy: -45.257 where: short stacking energy: -42.988 Base-Backbone interact. energy: -0.258 local terms energy: -84.515895 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: 4.173 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: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -613.125657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.125657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.125657 (E_RNA) where: Base-Base interactions energy: -445.083 where: short stacking energy: -176.833 Base-Backbone interact. energy: -0.001 local terms energy: -168.041371 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -51.231 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: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -593.151885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.151885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.151885 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.589 local terms energy: -158.273091 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -596.574421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.574421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574421 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.004 local terms energy: -159.981287 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -23.270 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: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -585.178545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.178545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178545 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.633 local terms energy: -149.495243 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -478.770284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.770284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.770284 (E_RNA) where: Base-Base interactions energy: -345.102 where: short stacking energy: -138.984 Base-Backbone interact. energy: -0.268 local terms energy: -133.400456 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -33.382 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: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -497.105549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.105549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.105549 (E_RNA) where: Base-Base interactions energy: -367.582 where: short stacking energy: -139.887 Base-Backbone interact. energy: 0.271 local terms energy: -129.794629 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -15.321 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: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -436.041175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.041175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.041175 (E_RNA) where: Base-Base interactions energy: -304.387 where: short stacking energy: -125.438 Base-Backbone interact. energy: -0.081 local terms energy: -131.572801 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -31.656 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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -299.571629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.571629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.571629 (E_RNA) where: Base-Base interactions energy: -190.450 where: short stacking energy: -95.212 Base-Backbone interact. energy: -1.740 local terms energy: -107.380885 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -290.295030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.295030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.295030 (E_RNA) where: Base-Base interactions energy: -194.838 where: short stacking energy: -97.230 Base-Backbone interact. energy: -0.440 local terms energy: -95.017322 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -164.444580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.444580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.444580 (E_RNA) where: Base-Base interactions energy: -83.628 where: short stacking energy: -43.285 Base-Backbone interact. energy: -0.742 local terms energy: -80.074886 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -609.853959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.853959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.853959 (E_RNA) where: Base-Base interactions energy: -441.872 where: short stacking energy: -178.223 Base-Backbone interact. energy: -0.127 local terms energy: -167.855291 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -23.268 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: 77 Temperature: 0.950000 Total energy: -598.419516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.419516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.419516 (E_RNA) where: Base-Base interactions energy: -436.206 where: short stacking energy: -178.849 Base-Backbone interact. energy: -0.002 local terms energy: -162.211054 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.173 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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -589.291486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.291486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.291486 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.000 local terms energy: -155.398171 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -583.072421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.072421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.072421 (E_RNA) where: Base-Base interactions energy: -421.386 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.075 local terms energy: -161.611940 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.411 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -486.764823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.764823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.764823 (E_RNA) where: Base-Base interactions energy: -353.162 where: short stacking energy: -144.631 Base-Backbone interact. energy: 0.053 local terms energy: -133.655205 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -517.811801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.811801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.811801 (E_RNA) where: Base-Base interactions energy: -370.870 where: short stacking energy: -147.099 Base-Backbone interact. energy: -0.807 local terms energy: -146.134519 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -447.485503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.485503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.485503 (E_RNA) where: Base-Base interactions energy: -313.218 where: short stacking energy: -125.026 Base-Backbone interact. energy: -0.235 local terms energy: -134.032110 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -293.995986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.995986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.995986 (E_RNA) where: Base-Base interactions energy: -173.009 where: short stacking energy: -80.300 Base-Backbone interact. energy: -0.098 local terms energy: -120.889178 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -313.238437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.238437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.238437 (E_RNA) where: Base-Base interactions energy: -207.427 where: short stacking energy: -88.650 Base-Backbone interact. energy: -0.548 local terms energy: -105.663347 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -133.509238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.509238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.509238 (E_RNA) where: Base-Base interactions energy: -57.594 where: short stacking energy: -36.709 Base-Backbone interact. energy: -0.124 local terms energy: -77.267663 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: 4.908 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: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -606.697740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.697740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.697740 (E_RNA) where: Base-Base interactions energy: -448.233 where: short stacking energy: -179.371 Base-Backbone interact. energy: -0.001 local terms energy: -158.464294 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -50.350 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: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -598.940202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.940202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.940202 (E_RNA) where: Base-Base interactions energy: -438.676 where: short stacking energy: -175.940 Base-Backbone interact. energy: -0.640 local terms energy: -159.624004 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -584.324055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.324055 (E_RNA) where: Base-Base interactions energy: -421.262 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.042 local terms energy: -163.020317 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -20.399 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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -576.172795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.172795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.172795 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.011 local terms energy: -151.321150 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -48.693 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: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -576.483439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.483439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483439 (E_RNA) where: Base-Base interactions energy: -413.537 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.009 local terms energy: -162.937646 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.781 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: 78 Temperature: 1.150000 Total energy: -486.168277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.168277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.168277 (E_RNA) where: Base-Base interactions energy: -341.257 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.724 local terms energy: -144.186952 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -494.093759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.093759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.093759 (E_RNA) where: Base-Base interactions energy: -353.655 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.045 local terms energy: -140.393591 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -290.010896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.010896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.010896 (E_RNA) where: Base-Base interactions energy: -184.771 where: short stacking energy: -85.387 Base-Backbone interact. energy: 2.661 local terms energy: -107.901676 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -14.160 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: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -326.645912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.645912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.645912 (E_RNA) where: Base-Base interactions energy: -228.613 where: short stacking energy: -93.058 Base-Backbone interact. energy: 0.633 local terms energy: -98.664982 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -162.883275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.883275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.883275 (E_RNA) where: Base-Base interactions energy: -84.579 where: short stacking energy: -58.581 Base-Backbone interact. energy: -1.161 local terms energy: -77.143639 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -5.339 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: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -609.789242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.789242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.789242 (E_RNA) where: Base-Base interactions energy: -442.349 where: short stacking energy: -174.887 Base-Backbone interact. energy: -0.289 local terms energy: -167.150602 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -50.100 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: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -612.838642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.838642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.838642 (E_RNA) where: Base-Base interactions energy: -455.592 where: short stacking energy: -182.942 Base-Backbone interact. energy: -0.001 local terms energy: -157.246349 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -51.026 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: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -588.231366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.231366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.231366 (E_RNA) where: Base-Base interactions energy: -423.334 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.280 local terms energy: -164.616492 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -578.937847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.937847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.937847 (E_RNA) where: Base-Base interactions energy: -427.784 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.166 local terms energy: -150.987200 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -572.818735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.818735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.818735 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.165 local terms energy: -157.313596 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -543.697577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.697577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.697577 (E_RNA) where: Base-Base interactions energy: -393.115 where: short stacking energy: -152.711 Base-Backbone interact. energy: -0.195 local terms energy: -150.387515 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -41.677 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: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -466.519708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.519708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.519708 (E_RNA) where: Base-Base interactions energy: -334.830 where: short stacking energy: -139.873 Base-Backbone interact. energy: -0.429 local terms energy: -131.260956 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -326.352074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.352074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.352074 (E_RNA) where: Base-Base interactions energy: -207.544 where: short stacking energy: -104.582 Base-Backbone interact. energy: -0.535 local terms energy: -118.272913 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -22.590 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: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -265.556071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.556071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.556071 (E_RNA) where: Base-Base interactions energy: -176.273 where: short stacking energy: -79.096 Base-Backbone interact. energy: 5.553 local terms energy: -97.597405 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -9.766 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -167.716303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.716303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.716303 (E_RNA) where: Base-Base interactions energy: -82.053 where: short stacking energy: -57.522 Base-Backbone interact. energy: -0.937 local terms energy: -84.725829 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -1.910 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: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -611.390982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.390982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.390982 (E_RNA) where: Base-Base interactions energy: -441.148 where: short stacking energy: -174.918 Base-Backbone interact. energy: -0.001 local terms energy: -170.242049 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -603.559493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.559493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.559493 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -176.291 Base-Backbone interact. energy: -0.008 local terms energy: -165.527566 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -593.113387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.113387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.113387 (E_RNA) where: Base-Base interactions energy: -439.668 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.383 local terms energy: -153.061859 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -23.462 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: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -586.489040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.489040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.489040 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.017 local terms energy: -151.082685 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -47.050 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: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -590.652563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.652563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.652563 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -175.538 Base-Backbone interact. energy: -0.001 local terms energy: -162.920692 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -49.773 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: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -561.288591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.288591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.288591 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.278 local terms energy: -145.283233 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -44.491 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: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -473.483686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.483686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.483686 (E_RNA) where: Base-Base interactions energy: -341.223 where: short stacking energy: -147.358 Base-Backbone interact. energy: -0.392 local terms energy: -131.869449 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -36.811 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: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -307.491078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.491078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.491078 (E_RNA) where: Base-Base interactions energy: -203.373 where: short stacking energy: -92.372 Base-Backbone interact. energy: -0.479 local terms energy: -103.638962 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -12.330 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: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -224.143436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.143436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.143436 (E_RNA) where: Base-Base interactions energy: -129.532 where: short stacking energy: -63.847 Base-Backbone interact. energy: -0.753 local terms energy: -94.281233 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -125.536530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.536530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.536530 (E_RNA) where: Base-Base interactions energy: -42.678 where: short stacking energy: -37.077 Base-Backbone interact. energy: -1.021 local terms energy: -81.837891 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: 10.647 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: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -603.357268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.357268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.357268 (E_RNA) where: Base-Base interactions energy: -438.969 where: short stacking energy: -176.903 Base-Backbone interact. energy: -0.043 local terms energy: -164.345881 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -596.115226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.115226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.115226 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -172.484 Base-Backbone interact. energy: -0.011 local terms energy: -155.736617 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -589.286217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.286217 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -172.387 Base-Backbone interact. energy: -1.317 local terms energy: -157.502167 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -17.411 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -593.531377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.531377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.531377 (E_RNA) where: Base-Base interactions energy: -432.246 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.003 local terms energy: -161.283136 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.815 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: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -574.972560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.972560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.972560 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.081 local terms energy: -154.463792 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -23.826 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -549.287776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.287776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287776 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.030 local terms energy: -134.430800 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -467.896591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.896591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.896591 (E_RNA) where: Base-Base interactions energy: -338.482 where: short stacking energy: -133.759 Base-Backbone interact. energy: -0.847 local terms energy: -128.566981 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -32.751 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: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -313.183343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.183343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.183343 (E_RNA) where: Base-Base interactions energy: -210.504 where: short stacking energy: -105.432 Base-Backbone interact. energy: -0.586 local terms energy: -102.093011 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -23.661 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: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -236.272133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.272133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.272133 (E_RNA) where: Base-Base interactions energy: -137.708 where: short stacking energy: -74.498 Base-Backbone interact. energy: -0.783 local terms energy: -97.781298 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -9.059 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: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -134.634249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.634249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.634249 (E_RNA) where: Base-Base interactions energy: -43.169 where: short stacking energy: -34.747 Base-Backbone interact. energy: 1.177 local terms energy: -92.641556 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: 1.204 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: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -604.837436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.837436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.837436 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.002 local terms energy: -168.093370 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -603.554841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.554841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.554841 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -175.963 Base-Backbone interact. energy: -0.002 local terms energy: -165.857033 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -26.068 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -608.692543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.692543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.692543 (E_RNA) where: Base-Base interactions energy: -439.473 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.592 local terms energy: -168.628094 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -26.533 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -580.648111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.648111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.648111 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -166.445 Base-Backbone interact. energy: 0.264 local terms energy: -159.437191 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -577.294684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.294684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.294684 (E_RNA) where: Base-Base interactions energy: -418.506 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.004 local terms energy: -159.466593 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -539.134667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.134667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.134667 (E_RNA) where: Base-Base interactions energy: -398.329 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.007 local terms energy: -140.799399 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -42.061 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -464.877477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.877477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.877477 (E_RNA) where: Base-Base interactions energy: -331.878 where: short stacking energy: -137.121 Base-Backbone interact. energy: -0.155 local terms energy: -132.844903 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -37.540 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: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -334.790856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.790856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.790856 (E_RNA) where: Base-Base interactions energy: -231.276 where: short stacking energy: -95.648 Base-Backbone interact. energy: 0.704 local terms energy: -104.219216 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -24.008 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -146.389492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.389492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.389492 (E_RNA) where: Base-Base interactions energy: -54.251 where: short stacking energy: -40.647 Base-Backbone interact. energy: -0.134 local terms energy: -92.849323 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -208.483402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.483402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.483402 (E_RNA) where: Base-Base interactions energy: -117.639 where: short stacking energy: -60.706 Base-Backbone interact. energy: 2.330 local terms energy: -93.174350 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -3.237 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: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -616.780775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.780775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.780775 (E_RNA) where: Base-Base interactions energy: -457.864 where: short stacking energy: -178.132 Base-Backbone interact. energy: 1.498 local terms energy: -160.415002 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -28.033 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: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -590.383168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.383168 (E_RNA) where: Base-Base interactions energy: -440.090 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.226 local terms energy: -150.067195 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -598.001664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.001664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.001664 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -179.008 Base-Backbone interact. energy: -0.157 local terms energy: -161.729983 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -25.395 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: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -588.976762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.976762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.976762 (E_RNA) where: Base-Base interactions energy: -426.183 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.042 local terms energy: -162.751653 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -572.352169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.352169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.352169 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -163.518 Base-Backbone interact. energy: 0.519 local terms energy: -144.323104 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -561.851592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.851592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.851592 (E_RNA) where: Base-Base interactions energy: -418.258 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.039 local terms energy: -143.554831 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -470.988379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.988379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.988379 (E_RNA) where: Base-Base interactions energy: -335.271 where: short stacking energy: -138.971 Base-Backbone interact. energy: -0.146 local terms energy: -135.571483 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -358.389380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.389380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.389380 (E_RNA) where: Base-Base interactions energy: -229.607 where: short stacking energy: -102.120 Base-Backbone interact. energy: -0.125 local terms energy: -128.865471 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -149.058369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.058369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.058369 (E_RNA) where: Base-Base interactions energy: -50.822 where: short stacking energy: -49.561 Base-Backbone interact. energy: -0.562 local terms energy: -97.943743 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -193.299471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.299471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.299471 (E_RNA) where: Base-Base interactions energy: -101.881 where: short stacking energy: -59.679 Base-Backbone interact. energy: 1.372 local terms energy: -92.789827 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -7.800 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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -598.953645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.953645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.953645 (E_RNA) where: Base-Base interactions energy: -437.926 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.212 local terms energy: -160.815656 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -47.080 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: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -600.327427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.327427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.327427 (E_RNA) where: Base-Base interactions energy: -435.336 where: short stacking energy: -171.075 Base-Backbone interact. energy: -1.446 local terms energy: -164.438557 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -591.612570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.612570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.612570 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.039 local terms energy: -162.068663 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.717 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -578.972888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.972888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972888 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.000 local terms energy: -154.845691 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -568.232969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.232969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.232969 (E_RNA) where: Base-Base interactions energy: -418.315 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.581 local terms energy: -149.336708 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -43.756 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: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -554.183923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.183923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.183923 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -166.580 Base-Backbone interact. energy: 1.101 local terms energy: -140.063399 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -462.961376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.961376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.961376 (E_RNA) where: Base-Base interactions energy: -332.301 where: short stacking energy: -129.394 Base-Backbone interact. energy: -0.637 local terms energy: -130.023508 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -35.526 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: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -355.879434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.879434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.879434 (E_RNA) where: Base-Base interactions energy: -235.664 where: short stacking energy: -100.697 Base-Backbone interact. energy: 1.503 local terms energy: -121.718782 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -177.740323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.740323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.740323 (E_RNA) where: Base-Base interactions energy: -82.345 where: short stacking energy: -63.992 Base-Backbone interact. energy: 3.146 local terms energy: -98.542030 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -7.583 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: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -148.222021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.222021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.222021 (E_RNA) where: Base-Base interactions energy: -65.573 where: short stacking energy: -44.327 Base-Backbone interact. energy: 0.394 local terms energy: -83.224557 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: 1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -599.647470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.647470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.647470 (E_RNA) where: Base-Base interactions energy: -440.208 where: short stacking energy: -172.145 Base-Backbone interact. energy: -1.002 local terms energy: -158.437174 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.944 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: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -605.953565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.953565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.953565 (E_RNA) where: Base-Base interactions energy: -436.579 where: short stacking energy: -174.913 Base-Backbone interact. energy: -0.003 local terms energy: -169.371246 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -26.973 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: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -597.451317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.451317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.451317 (E_RNA) where: Base-Base interactions energy: -427.168 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.103 local terms energy: -170.180932 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -23.312 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -565.197458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.197458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.197458 (E_RNA) where: Base-Base interactions energy: -418.909 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.007 local terms energy: -146.281072 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.993 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: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -573.318229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.318229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318229 (E_RNA) where: Base-Base interactions energy: -428.712 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.001 local terms energy: -144.605574 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -565.679355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.679355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.679355 (E_RNA) where: Base-Base interactions energy: -416.919 where: short stacking energy: -163.399 Base-Backbone interact. energy: 0.328 local terms energy: -149.088496 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -449.644377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.644377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.644377 (E_RNA) where: Base-Base interactions energy: -323.355 where: short stacking energy: -128.978 Base-Backbone interact. energy: -0.401 local terms energy: -125.888297 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -333.829766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.829766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.829766 (E_RNA) where: Base-Base interactions energy: -228.977 where: short stacking energy: -105.591 Base-Backbone interact. energy: -0.912 local terms energy: -103.940831 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -21.970 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: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -144.762613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.762613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.762613 (E_RNA) where: Base-Base interactions energy: -63.210 where: short stacking energy: -43.466 Base-Backbone interact. energy: -0.422 local terms energy: -81.130584 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: 2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -130.732486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.732486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.732486 (E_RNA) where: Base-Base interactions energy: -57.852 where: short stacking energy: -40.491 Base-Backbone interact. energy: 1.106 local terms energy: -73.986338 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: 1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -615.077140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.077140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.077140 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -178.964 Base-Backbone interact. energy: -0.084 local terms energy: -172.918689 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -51.387 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: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -605.509716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.509716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.509716 (E_RNA) where: Base-Base interactions energy: -442.185 where: short stacking energy: -173.815 Base-Backbone interact. energy: -0.001 local terms energy: -163.323601 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -26.996 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: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -583.938466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.938466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.938466 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.836 local terms energy: -151.712050 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -23.671 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -586.076763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.076763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.076763 (E_RNA) where: Base-Base interactions energy: -431.760 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.000 local terms energy: -154.316180 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -47.105 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: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -574.665594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.665594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.665594 (E_RNA) where: Base-Base interactions energy: -429.377 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.123 local terms energy: -145.165272 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -569.271664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.271664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.271664 (E_RNA) where: Base-Base interactions energy: -413.099 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.258 local terms energy: -155.914472 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -17.783 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: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -482.207472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.207472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.207472 (E_RNA) where: Base-Base interactions energy: -339.227 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.113 local terms energy: -143.471696 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -328.494013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.494013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.494013 (E_RNA) where: Base-Base interactions energy: -209.702 where: short stacking energy: -99.093 Base-Backbone interact. energy: -2.412 local terms energy: -116.379930 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -19.707 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: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -153.787568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.787568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.787568 (E_RNA) where: Base-Base interactions energy: -69.038 where: short stacking energy: -59.106 Base-Backbone interact. energy: -0.591 local terms energy: -84.158786 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -0.190 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: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -150.833054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.833054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.833054 (E_RNA) where: Base-Base interactions energy: -76.795 where: short stacking energy: -39.481 Base-Backbone interact. energy: -1.312 local terms energy: -72.726713 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: 3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -610.814036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.814036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.814036 (E_RNA) where: Base-Base interactions energy: -447.612 where: short stacking energy: -176.697 Base-Backbone interact. energy: -0.307 local terms energy: -162.895722 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -597.606629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.606629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.606629 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.014 local terms energy: -159.036680 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.658 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: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -596.555611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.555611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.555611 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -176.047 Base-Backbone interact. energy: -0.280 local terms energy: -159.774178 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -27.317 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: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -575.802708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.802708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.802708 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.009 local terms energy: -159.574323 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -24.533 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -575.031805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.031805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031805 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.001 local terms energy: -151.157168 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -46.214 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: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -585.719346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.719346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.719346 (E_RNA) where: Base-Base interactions energy: -440.590 where: short stacking energy: -174.785 Base-Backbone interact. energy: -0.001 local terms energy: -145.462982 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -464.064286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.064286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.064286 (E_RNA) where: Base-Base interactions energy: -334.912 where: short stacking energy: -137.520 Base-Backbone interact. energy: -0.251 local terms energy: -128.901723 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -36.228 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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -324.672656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.672656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.672656 (E_RNA) where: Base-Base interactions energy: -212.013 where: short stacking energy: -95.105 Base-Backbone interact. energy: -0.399 local terms energy: -112.261254 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -17.518 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: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -160.266271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.266271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.266271 (E_RNA) where: Base-Base interactions energy: -77.616 where: short stacking energy: -64.053 Base-Backbone interact. energy: 0.143 local terms energy: -83.628420 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -130.056495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.056495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.056495 (E_RNA) where: Base-Base interactions energy: -55.284 where: short stacking energy: -40.541 Base-Backbone interact. energy: -0.016 local terms energy: -75.291328 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -602.013466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.013466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.013466 (E_RNA) where: Base-Base interactions energy: -439.110 where: short stacking energy: -175.511 Base-Backbone interact. energy: -0.000 local terms energy: -162.903237 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -600.751382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.751382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751382 (E_RNA) where: Base-Base interactions energy: -443.123 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.028 local terms energy: -157.600374 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.908 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: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -595.338120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.338120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.338120 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.000 local terms energy: -162.755276 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -51.342 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: 88 Temperature: 1.050000 Total energy: -580.546610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.546610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.546610 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.019 local terms energy: -154.797403 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -47.543 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: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -581.120340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.120340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.120340 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.006 local terms energy: -152.896374 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -23.727 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: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -549.175172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.175172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.175172 (E_RNA) where: Base-Base interactions energy: -393.740 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.116 local terms energy: -155.318786 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -452.523209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.523209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.523209 (E_RNA) where: Base-Base interactions energy: -320.876 where: short stacking energy: -128.550 Base-Backbone interact. energy: -0.256 local terms energy: -131.390816 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -32.759 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: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -325.169381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.169381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.169381 (E_RNA) where: Base-Base interactions energy: -215.922 where: short stacking energy: -95.269 Base-Backbone interact. energy: 1.423 local terms energy: -115.106956 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -148.632280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.632280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.632280 (E_RNA) where: Base-Base interactions energy: -66.707 where: short stacking energy: -58.165 Base-Backbone interact. energy: -0.614 local terms energy: -81.311301 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -0.155 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: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -147.403096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.403096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.403096 (E_RNA) where: Base-Base interactions energy: -65.192 where: short stacking energy: -27.615 Base-Backbone interact. energy: -1.001 local terms energy: -81.210080 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -609.525694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.525694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.525694 (E_RNA) where: Base-Base interactions energy: -437.428 where: short stacking energy: -176.669 Base-Backbone interact. energy: -0.214 local terms energy: -171.883485 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -49.440 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -597.563431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.563431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.563431 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.043 local terms energy: -166.337463 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -48.333 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: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -581.876980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.876980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.876980 (E_RNA) where: Base-Base interactions energy: -419.867 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.639 local terms energy: -161.371244 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.613 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: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -581.328562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.328562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.328562 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -174.419 Base-Backbone interact. energy: -0.412 local terms energy: -143.773577 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -47.885 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: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -575.859232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.859232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.859232 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.014 local terms energy: -148.821739 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -46.709 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: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -566.031603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.031603 (E_RNA) where: Base-Base interactions energy: -419.694 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.206 local terms energy: -146.131770 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -463.166435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.166435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.166435 (E_RNA) where: Base-Base interactions energy: -331.312 where: short stacking energy: -134.434 Base-Backbone interact. energy: -1.734 local terms energy: -130.120600 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -35.663 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: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -311.607790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.607790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.607790 (E_RNA) where: Base-Base interactions energy: -214.568 where: short stacking energy: -92.338 Base-Backbone interact. energy: -0.343 local terms energy: -96.913531 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -156.685540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.685540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.685540 (E_RNA) where: Base-Base interactions energy: -74.735 where: short stacking energy: -54.125 Base-Backbone interact. energy: -0.402 local terms energy: -81.548447 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -10.298 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -3.215 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: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -139.036026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.036026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.036026 (E_RNA) where: Base-Base interactions energy: -47.653 where: short stacking energy: -42.774 Base-Backbone interact. energy: -0.894 local terms energy: -90.489423 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -608.122812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.122812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.122812 (E_RNA) where: Base-Base interactions energy: -443.014 where: short stacking energy: -174.336 Base-Backbone interact. energy: -0.010 local terms energy: -165.098359 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -25.545 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: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -587.471251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.471251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.471251 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.280 local terms energy: -155.354654 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -586.535284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.535284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.535284 (E_RNA) where: Base-Base interactions energy: -436.779 where: short stacking energy: -174.545 Base-Backbone interact. energy: -0.031 local terms energy: -149.725863 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -581.879666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.879666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.879666 (E_RNA) where: Base-Base interactions energy: -429.126 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.001 local terms energy: -152.752347 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -45.699 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: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -585.676066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.676066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676066 (E_RNA) where: Base-Base interactions energy: -430.544 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.001 local terms energy: -155.131468 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -26.003 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: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -570.720131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.720131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.720131 (E_RNA) where: Base-Base interactions energy: -420.756 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.587 local terms energy: -150.234856 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -468.214370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.214370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.214370 (E_RNA) where: Base-Base interactions energy: -338.686 where: short stacking energy: -137.661 Base-Backbone interact. energy: 0.522 local terms energy: -130.050672 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -326.298478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.298478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.298478 (E_RNA) where: Base-Base interactions energy: -218.622 where: short stacking energy: -97.704 Base-Backbone interact. energy: -0.224 local terms energy: -107.452118 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -20.461 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -148.154103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.154103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.154103 (E_RNA) where: Base-Base interactions energy: -77.913 where: short stacking energy: -45.796 Base-Backbone interact. energy: 2.659 local terms energy: -72.900245 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: 4.485 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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -164.359998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.359998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.359998 (E_RNA) where: Base-Base interactions energy: -88.521 where: short stacking energy: -57.195 Base-Backbone interact. energy: 0.374 local terms energy: -76.212818 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -606.360642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.360642 (E_RNA) where: Base-Base interactions energy: -438.765 where: short stacking energy: -173.818 Base-Backbone interact. energy: -0.012 local terms energy: -167.583581 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -24.500 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: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -592.821864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821864 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.003 local terms energy: -153.857909 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -45.389 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: 91 Temperature: 1.000000 Total energy: -588.378950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.378950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.378950 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.001 local terms energy: -160.373059 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.742 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: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -581.467737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.467737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.467737 (E_RNA) where: Base-Base interactions energy: -426.530 where: short stacking energy: -171.533 Base-Backbone interact. energy: 0.242 local terms energy: -155.179794 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.926 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: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -570.708497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.708497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.708497 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.206 local terms energy: -150.278065 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -22.375 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: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -571.000171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.000171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000171 (E_RNA) where: Base-Base interactions energy: -418.379 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.000 local terms energy: -152.620896 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -48.339 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: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -455.745552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.745552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.745552 (E_RNA) where: Base-Base interactions energy: -325.390 where: short stacking energy: -128.926 Base-Backbone interact. energy: 1.072 local terms energy: -131.427261 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -32.955 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: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -294.397493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.397493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.397493 (E_RNA) where: Base-Base interactions energy: -177.285 where: short stacking energy: -97.516 Base-Backbone interact. energy: -1.325 local terms energy: -115.786760 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -21.117 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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -177.413136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.413136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.413136 (E_RNA) where: Base-Base interactions energy: -87.274 where: short stacking energy: -62.946 Base-Backbone interact. energy: -0.466 local terms energy: -89.672801 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -141.891015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.891015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.891015 (E_RNA) where: Base-Base interactions energy: -51.766 where: short stacking energy: -48.941 Base-Backbone interact. energy: -0.261 local terms energy: -89.864671 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -603.713744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.713744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.713744 (E_RNA) where: Base-Base interactions energy: -443.237 where: short stacking energy: -180.425 Base-Backbone interact. energy: -0.002 local terms energy: -160.475222 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.509 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -590.074373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.074373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.074373 (E_RNA) where: Base-Base interactions energy: -425.306 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.007 local terms energy: -164.761360 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -27.482 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -583.825842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.825842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.825842 (E_RNA) where: Base-Base interactions energy: -432.150 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.141 local terms energy: -151.534071 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -47.590 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: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -588.863352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.863352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.863352 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -178.709 Base-Backbone interact. energy: -0.047 local terms energy: -147.851601 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -23.283 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: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -580.125550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.125550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.125550 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.004 local terms energy: -149.228236 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -26.119 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: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -560.123279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.123279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.123279 (E_RNA) where: Base-Base interactions energy: -414.346 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.042 local terms energy: -145.736055 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -457.572749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.572749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.572749 (E_RNA) where: Base-Base interactions energy: -324.809 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.754 local terms energy: -132.010268 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -293.509330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.509330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.509330 (E_RNA) where: Base-Base interactions energy: -174.749 where: short stacking energy: -83.172 Base-Backbone interact. energy: 0.122 local terms energy: -118.882198 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -23.707 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -178.246659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.246659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.246659 (E_RNA) where: Base-Base interactions energy: -86.300 where: short stacking energy: -52.913 Base-Backbone interact. energy: -0.179 local terms energy: -91.767199 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: 2.757 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: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -139.077315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.077315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.077315 (E_RNA) where: Base-Base interactions energy: -51.411 where: short stacking energy: -46.558 Base-Backbone interact. energy: -0.883 local terms energy: -86.783327 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: 0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -604.324691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.324691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.324691 (E_RNA) where: Base-Base interactions energy: -440.516 where: short stacking energy: -179.542 Base-Backbone interact. energy: -0.510 local terms energy: -163.298258 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -593.344304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.344304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.344304 (E_RNA) where: Base-Base interactions energy: -432.622 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.745 local terms energy: -161.050534 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -576.920778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.920778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.920778 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.004 local terms energy: -148.634461 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -22.944 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: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -588.218838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.218838 (E_RNA) where: Base-Base interactions energy: -429.464 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.587 local terms energy: -158.167521 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -579.839910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.839910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.839910 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.250 local terms energy: -161.144804 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -27.008 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -564.109992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.109992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.109992 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.214 local terms energy: -150.590956 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -41.794 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: 93 Temperature: 1.200000 Total energy: -464.411492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.411492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.411492 (E_RNA) where: Base-Base interactions energy: -334.236 where: short stacking energy: -126.076 Base-Backbone interact. energy: -0.190 local terms energy: -130.673333 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -283.499989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.499989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.499989 (E_RNA) where: Base-Base interactions energy: -181.087 where: short stacking energy: -80.857 Base-Backbone interact. energy: -0.563 local terms energy: -101.850025 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -14.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -145.667507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.667507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.667507 (E_RNA) where: Base-Base interactions energy: -47.196 where: short stacking energy: -43.827 Base-Backbone interact. energy: 0.262 local terms energy: -98.960549 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -162.812304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.812304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.812304 (E_RNA) where: Base-Base interactions energy: -85.758 where: short stacking energy: -45.202 Base-Backbone interact. energy: -0.699 local terms energy: -76.355099 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -4.342 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: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -608.053068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.053068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.053068 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -174.829 Base-Backbone interact. energy: -0.000 local terms energy: -168.707405 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -598.371051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.371051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.371051 (E_RNA) where: Base-Base interactions energy: -435.271 where: short stacking energy: -173.744 Base-Backbone interact. energy: -0.000 local terms energy: -163.099711 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.344 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: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -578.493077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.493077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.493077 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.075 local terms energy: -155.787388 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -566.339224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.339224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339224 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.001 local terms energy: -149.673819 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.719 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: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -573.379141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.379141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.379141 (E_RNA) where: Base-Base interactions energy: -426.876 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.174 local terms energy: -146.329037 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -50.264 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: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -584.749785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.749785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.749785 (E_RNA) where: Base-Base interactions energy: -424.215 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.002 local terms energy: -161.317032 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -464.662129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.662129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.662129 (E_RNA) where: Base-Base interactions energy: -330.755 where: short stacking energy: -127.575 Base-Backbone interact. energy: 0.443 local terms energy: -134.350660 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -27.972 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -277.413636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.413636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.413636 (E_RNA) where: Base-Base interactions energy: -179.528 where: short stacking energy: -94.838 Base-Backbone interact. energy: -0.235 local terms energy: -98.129422 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -159.910395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.910395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.910395 (E_RNA) where: Base-Base interactions energy: -83.774 where: short stacking energy: -56.661 Base-Backbone interact. energy: 1.559 local terms energy: -77.694899 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -146.457449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.457449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.457449 (E_RNA) where: Base-Base interactions energy: -73.529 where: short stacking energy: -46.065 Base-Backbone interact. energy: -0.133 local terms energy: -72.795583 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -0.710 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: 95 Temperature: 0.900000 Total energy: -603.554214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.554214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.554214 (E_RNA) where: Base-Base interactions energy: -438.193 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.001 local terms energy: -165.360436 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -28.241 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -593.477011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.477011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.477011 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.001 local terms energy: -159.262192 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -24.268 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: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -603.081761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.081761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.081761 (E_RNA) where: Base-Base interactions energy: -441.394 where: short stacking energy: -175.211 Base-Backbone interact. energy: -0.081 local terms energy: -161.606741 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.803 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: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -576.950777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.950777 (E_RNA) where: Base-Base interactions energy: -422.110 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.044 local terms energy: -154.796674 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -570.772489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.772489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.772489 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -160.195 Base-Backbone interact. energy: 0.836 local terms energy: -143.632065 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -46.961 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -470.361019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.361019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.361019 (E_RNA) where: Base-Base interactions energy: -338.550 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.276 local terms energy: -131.534950 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -567.274990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.274990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.274990 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.239 local terms energy: -138.127529 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -46.500 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: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -270.969088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.969088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.969088 (E_RNA) where: Base-Base interactions energy: -156.946 where: short stacking energy: -78.857 Base-Backbone interact. energy: -1.090 local terms energy: -112.933602 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -159.314269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.314269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.314269 (E_RNA) where: Base-Base interactions energy: -75.257 where: short stacking energy: -62.004 Base-Backbone interact. energy: -0.117 local terms energy: -83.939910 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -11.807 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -142.741732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.741732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.741732 (E_RNA) where: Base-Base interactions energy: -48.969 where: short stacking energy: -44.042 Base-Backbone interact. energy: -0.408 local terms energy: -93.365147 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -6.699 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: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -603.669461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.669461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.669461 (E_RNA) where: Base-Base interactions energy: -437.008 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.009 local terms energy: -166.652607 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -601.638053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.638053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.638053 (E_RNA) where: Base-Base interactions energy: -445.880 where: short stacking energy: -176.429 Base-Backbone interact. energy: -0.000 local terms energy: -155.757209 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.638 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: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -586.078569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.078569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.078569 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.167 local terms energy: -156.991373 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -28.742 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -578.744679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.744679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.744679 (E_RNA) where: Base-Base interactions energy: -429.542 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.008 local terms energy: -149.194005 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -569.706206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.706206 (E_RNA) where: Base-Base interactions energy: -427.404 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.005 local terms energy: -142.297748 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -20.262 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: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -460.944423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.944423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.944423 (E_RNA) where: Base-Base interactions energy: -334.201 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.785 local terms energy: -125.958965 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -32.624 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: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -559.243147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.243147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.243147 (E_RNA) where: Base-Base interactions energy: -412.686 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.371 local terms energy: -146.186106 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -273.525392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.525392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.525392 (E_RNA) where: Base-Base interactions energy: -178.124 where: short stacking energy: -81.386 Base-Backbone interact. energy: -0.350 local terms energy: -95.051340 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -16.155 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: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -140.332393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.332393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.332393 (E_RNA) where: Base-Base interactions energy: -65.451 where: short stacking energy: -57.940 Base-Backbone interact. energy: 1.554 local terms energy: -76.434629 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -150.427307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.427307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.427307 (E_RNA) where: Base-Base interactions energy: -55.955 where: short stacking energy: -47.129 Base-Backbone interact. energy: -0.232 local terms energy: -94.239944 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -605.765530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.765530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.765530 (E_RNA) where: Base-Base interactions energy: -443.602 where: short stacking energy: -172.489 Base-Backbone interact. energy: -0.122 local terms energy: -162.042046 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -24.218 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -615.834175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.834175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.834175 (E_RNA) where: Base-Base interactions energy: -444.669 where: short stacking energy: -177.975 Base-Backbone interact. energy: -0.298 local terms energy: -170.867796 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.778 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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -591.805381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.805381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.805381 (E_RNA) where: Base-Base interactions energy: -434.080 where: short stacking energy: -175.672 Base-Backbone interact. energy: -0.246 local terms energy: -157.479548 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -22.255 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -580.242354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.242354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.242354 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -170.048 Base-Backbone interact. energy: -1.482 local terms energy: -153.631916 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -560.336139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.336139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.336139 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.134 local terms energy: -146.309245 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -44.630 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: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -564.682204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.682204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.682204 (E_RNA) where: Base-Base interactions energy: -419.764 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.000 local terms energy: -144.917764 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -45.614 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: 97 Temperature: 1.200000 Total energy: -475.742120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.742120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.742120 (E_RNA) where: Base-Base interactions energy: -336.718 where: short stacking energy: -140.675 Base-Backbone interact. energy: -0.291 local terms energy: -138.732482 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -38.489 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: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -254.493682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.493682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.493682 (E_RNA) where: Base-Base interactions energy: -140.469 where: short stacking energy: -72.718 Base-Backbone interact. energy: -0.444 local terms energy: -113.580414 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -15.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -143.337624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.337624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.337624 (E_RNA) where: Base-Base interactions energy: -64.536 where: short stacking energy: -45.381 Base-Backbone interact. energy: 3.320 local terms energy: -83.677782 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: 2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -142.012548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.012548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.012548 (E_RNA) where: Base-Base interactions energy: -72.824 where: short stacking energy: -63.148 Base-Backbone interact. energy: 0.164 local terms energy: -69.353031 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -1.736 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -618.442290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.442290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.442290 (E_RNA) where: Base-Base interactions energy: -448.939 where: short stacking energy: -178.578 Base-Backbone interact. energy: -0.368 local terms energy: -169.208138 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -594.102466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.102466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.102466 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.000 local terms energy: -165.915612 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -50.152 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: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -588.758270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.758270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.758270 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -175.510 Base-Backbone interact. energy: -0.014 local terms energy: -154.119485 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -25.074 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -572.899377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.899377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.899377 (E_RNA) where: Base-Base interactions energy: -414.317 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.030 local terms energy: -158.552400 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -24.247 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: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -566.187629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.187629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.187629 (E_RNA) where: Base-Base interactions energy: -418.436 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.151 local terms energy: -148.052075 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -18.414 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: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -567.954459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.954459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.954459 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.001 local terms energy: -144.016562 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -457.843375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.843375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.843375 (E_RNA) where: Base-Base interactions energy: -328.471 where: short stacking energy: -132.195 Base-Backbone interact. energy: -0.965 local terms energy: -128.407534 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -32.197 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: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -283.605111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.605111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.605111 (E_RNA) where: Base-Base interactions energy: -183.612 where: short stacking energy: -102.258 Base-Backbone interact. energy: -0.108 local terms energy: -101.016984 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -211.829511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.829511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.829511 (E_RNA) where: Base-Base interactions energy: -108.481 where: short stacking energy: -59.499 Base-Backbone interact. energy: -0.201 local terms energy: -103.147635 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -13.172 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: 98 Temperature: 1.350000 Total energy: -160.704951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.704951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.704951 (E_RNA) where: Base-Base interactions energy: -73.582 where: short stacking energy: -49.500 Base-Backbone interact. energy: 0.922 local terms energy: -88.045110 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -607.307654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.307654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.307654 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -175.087 Base-Backbone interact. energy: -0.156 local terms energy: -168.441323 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -27.316 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: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -603.654888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.654888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.654888 (E_RNA) where: Base-Base interactions energy: -435.223 where: short stacking energy: -173.137 Base-Backbone interact. energy: -1.093 local terms energy: -167.338349 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.724 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: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -592.626077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.626077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626077 (E_RNA) where: Base-Base interactions energy: -424.363 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.025 local terms energy: -168.237685 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -28.763 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: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -579.923005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.923005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.923005 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.043 local terms energy: -151.575650 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -23.855 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: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -572.752230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.752230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.752230 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.439 local terms energy: -143.887492 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -574.838177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.838177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.838177 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.004 local terms energy: -151.147551 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -442.028091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.028091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.028091 (E_RNA) where: Base-Base interactions energy: -308.759 where: short stacking energy: -122.778 Base-Backbone interact. energy: -0.366 local terms energy: -137.326098 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -284.319359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.319359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.319359 (E_RNA) where: Base-Base interactions energy: -171.308 where: short stacking energy: -96.797 Base-Backbone interact. energy: 0.154 local terms energy: -113.165772 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -178.045547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.045547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.045547 (E_RNA) where: Base-Base interactions energy: -90.602 where: short stacking energy: -66.279 Base-Backbone interact. energy: -0.684 local terms energy: -86.830249 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -132.906497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.906497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.906497 (E_RNA) where: Base-Base interactions energy: -47.710 where: short stacking energy: -35.458 Base-Backbone interact. energy: -1.202 local terms energy: -83.994280 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: 5.321 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -607.876886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.876886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.876886 (E_RNA) where: Base-Base interactions energy: -445.526 where: short stacking energy: -177.124 Base-Backbone interact. energy: -0.443 local terms energy: -161.908552 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -45.988 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: 100 Temperature: 0.950000 Total energy: -602.724496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.724496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724496 (E_RNA) where: Base-Base interactions energy: -449.289 where: short stacking energy: -177.257 Base-Backbone interact. energy: -0.006 local terms energy: -153.429079 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.641 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: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -589.199077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.199077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.199077 (E_RNA) where: Base-Base interactions energy: -429.324 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.002 local terms energy: -159.873709 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -594.637496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.637496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.637496 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -173.359 Base-Backbone interact. energy: -0.001 local terms energy: -156.750205 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -48.680 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -581.464840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.464840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464840 (E_RNA) where: Base-Base interactions energy: -422.507 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.330 local terms energy: -158.627555 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -47.410 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: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -563.955971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.955971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.955971 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.000 local terms energy: -151.371671 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -47.552 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -458.129464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.129464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.129464 (E_RNA) where: Base-Base interactions energy: -325.247 where: short stacking energy: -127.318 Base-Backbone interact. energy: -0.306 local terms energy: -132.576311 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -289.013890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.013890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.013890 (E_RNA) where: Base-Base interactions energy: -178.921 where: short stacking energy: -94.430 Base-Backbone interact. energy: -1.271 local terms energy: -108.821517 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -179.762174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.762174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.762174 (E_RNA) where: Base-Base interactions energy: -92.862 where: short stacking energy: -45.600 Base-Backbone interact. energy: -0.342 local terms energy: -86.557836 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -2.919 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -158.658804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.658804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.658804 (E_RNA) where: Base-Base interactions energy: -69.118 where: short stacking energy: -55.925 Base-Backbone interact. energy: -0.450 local terms energy: -89.091056 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -19.849 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -606.716862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.716862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.716862 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.001 local terms energy: -166.402521 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.874 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: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -600.175246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.175246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.175246 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.163 local terms energy: -164.665958 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -594.152182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.152182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.152182 (E_RNA) where: Base-Base interactions energy: -440.145 where: short stacking energy: -174.539 Base-Backbone interact. energy: -0.239 local terms energy: -153.986075 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.605 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: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -570.599787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.599787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599787 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.723 local terms energy: -150.008521 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -42.770 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: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -574.027806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.027806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.027806 (E_RNA) where: Base-Base interactions energy: -418.054 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.654 local terms energy: -155.507135 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -567.173018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.173018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.173018 (E_RNA) where: Base-Base interactions energy: -418.880 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.290 local terms energy: -148.003483 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -45.058 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: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -456.558701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.558701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.558701 (E_RNA) where: Base-Base interactions energy: -331.470 where: short stacking energy: -135.999 Base-Backbone interact. energy: -0.004 local terms energy: -125.084208 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -262.428581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.428581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.428581 (E_RNA) where: Base-Base interactions energy: -163.266 where: short stacking energy: -88.709 Base-Backbone interact. energy: -0.146 local terms energy: -99.469688 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -206.856660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.856660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.856660 (E_RNA) where: Base-Base interactions energy: -105.934 where: short stacking energy: -68.058 Base-Backbone interact. energy: -0.257 local terms energy: -100.665576 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -13.118 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -138.108899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.108899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.108899 (E_RNA) where: Base-Base interactions energy: -64.176 where: short stacking energy: -43.442 Base-Backbone interact. energy: -1.272 local terms energy: -72.660938 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -3.204 tors. eta vs tors. theta energy: 2.774 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: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -612.514347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.514347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.514347 (E_RNA) where: Base-Base interactions energy: -447.059 where: short stacking energy: -176.528 Base-Backbone interact. energy: -0.042 local terms energy: -165.412820 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -27.389 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: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -601.330801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.330801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.330801 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.710 local terms energy: -166.679865 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -577.081590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.081590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.081590 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.901 local terms energy: -160.033786 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -24.793 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: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -583.079326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.079326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.079326 (E_RNA) where: Base-Base interactions energy: -424.006 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.166 local terms energy: -158.986567 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -579.289797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.289797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.289797 (E_RNA) where: Base-Base interactions energy: -435.939 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.322 local terms energy: -143.028126 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -21.541 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: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -561.099987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.099987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.099987 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.287 local terms energy: -144.813116 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -20.449 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -485.308668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.308668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.308668 (E_RNA) where: Base-Base interactions energy: -335.792 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.327 local terms energy: -149.189927 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -244.235875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.235875 (E_RNA) where: Base-Base interactions energy: -162.554 where: short stacking energy: -86.901 Base-Backbone interact. energy: -0.900 local terms energy: -80.781210 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -10.338 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: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -179.156671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.156671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.156671 (E_RNA) where: Base-Base interactions energy: -93.221 where: short stacking energy: -59.406 Base-Backbone interact. energy: -0.723 local terms energy: -85.212811 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -3.396 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: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -141.918298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.918298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.918298 (E_RNA) where: Base-Base interactions energy: -56.819 where: short stacking energy: -50.688 Base-Backbone interact. energy: 0.992 local terms energy: -86.946333 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -12.284 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: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -612.331614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.331614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.331614 (E_RNA) where: Base-Base interactions energy: -447.070 where: short stacking energy: -180.145 Base-Backbone interact. energy: -0.387 local terms energy: -164.874637 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -46.700 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: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -600.758514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.758514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.758514 (E_RNA) where: Base-Base interactions energy: -433.711 where: short stacking energy: -174.194 Base-Backbone interact. energy: -0.124 local terms energy: -166.923753 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -588.104970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.104970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.104970 (E_RNA) where: Base-Base interactions energy: -436.800 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.005 local terms energy: -151.299427 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -45.897 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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -590.077237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.077237 (E_RNA) where: Base-Base interactions energy: -424.698 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.003 local terms energy: -165.375683 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -49.151 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: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -582.197819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.197819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.197819 (E_RNA) where: Base-Base interactions energy: -424.442 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.280 local terms energy: -157.475390 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -45.798 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: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -564.464162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.464162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.464162 (E_RNA) where: Base-Base interactions energy: -421.786 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.003 local terms energy: -142.674701 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -20.975 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: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -458.009984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.009984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.009984 (E_RNA) where: Base-Base interactions energy: -326.893 where: short stacking energy: -133.343 Base-Backbone interact. energy: -0.158 local terms energy: -130.959138 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -30.199 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: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -208.334755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.334755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.334755 (E_RNA) where: Base-Base interactions energy: -117.901 where: short stacking energy: -70.882 Base-Backbone interact. energy: 0.043 local terms energy: -91.169388 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -236.134082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.134082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.134082 (E_RNA) where: Base-Base interactions energy: -143.321 where: short stacking energy: -83.134 Base-Backbone interact. energy: -0.629 local terms energy: -92.184157 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -14.132 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: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -138.372527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.372527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.372527 (E_RNA) where: Base-Base interactions energy: -68.075 where: short stacking energy: -45.825 Base-Backbone interact. energy: -0.421 local terms energy: -69.876494 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -8.175 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: 3.041 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: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -601.364303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.364303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.364303 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.170 local terms energy: -165.826828 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -27.833 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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -599.981510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.981510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.981510 (E_RNA) where: Base-Base interactions energy: -438.688 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.212 local terms energy: -161.080965 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -591.174678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.174678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.174678 (E_RNA) where: Base-Base interactions energy: -436.670 where: short stacking energy: -179.588 Base-Backbone interact. energy: -0.877 local terms energy: -153.627303 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -50.301 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: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -567.208847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.208847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.208847 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.062 local terms energy: -141.696066 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -574.782967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.782967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.782967 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.140 local terms energy: -156.309583 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -23.844 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: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -564.847379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.847379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.847379 (E_RNA) where: Base-Base interactions energy: -413.754 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.698 local terms energy: -151.563275 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -457.131127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.131127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.131127 (E_RNA) where: Base-Base interactions energy: -318.295 where: short stacking energy: -124.012 Base-Backbone interact. energy: 0.535 local terms energy: -139.371813 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -37.131 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: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -217.250218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.250218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.250218 (E_RNA) where: Base-Base interactions energy: -110.605 where: short stacking energy: -70.652 Base-Backbone interact. energy: -0.920 local terms energy: -105.724654 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -242.566725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.566725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.566725 (E_RNA) where: Base-Base interactions energy: -140.199 where: short stacking energy: -84.482 Base-Backbone interact. energy: 0.791 local terms energy: -103.948836 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -153.615791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.615791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.615791 (E_RNA) where: Base-Base interactions energy: -63.950 where: short stacking energy: -38.686 Base-Backbone interact. energy: -0.620 local terms energy: -89.045407 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -4.806 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: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -599.338073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.338073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.338073 (E_RNA) where: Base-Base interactions energy: -436.996 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.043 local terms energy: -162.299238 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -601.498993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.498993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.498993 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.003 local terms energy: -168.427190 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -588.725504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.725504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.725504 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.188 local terms energy: -157.002079 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -576.806671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.806671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806671 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.856 local terms energy: -150.056375 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -24.850 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -585.818777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.818777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.818777 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.248 local terms energy: -160.123579 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -562.135819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.135819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.135819 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.326 local terms energy: -133.603721 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -46.202 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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -475.767678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.767678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.767678 (E_RNA) where: Base-Base interactions energy: -341.854 where: short stacking energy: -138.265 Base-Backbone interact. energy: -0.119 local terms energy: -133.794519 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -36.153 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: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -262.720949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.720949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.720949 (E_RNA) where: Base-Base interactions energy: -153.146 where: short stacking energy: -78.709 Base-Backbone interact. energy: -0.324 local terms energy: -109.657975 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -14.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -215.014560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.014560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.014560 (E_RNA) where: Base-Base interactions energy: -118.585 where: short stacking energy: -67.690 Base-Backbone interact. energy: -0.307 local terms energy: -96.122411 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -167.557948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.557948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.557948 (E_RNA) where: Base-Base interactions energy: -85.787 where: short stacking energy: -54.662 Base-Backbone interact. energy: -0.532 local terms energy: -81.239302 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -10.579 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: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -607.217302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.217302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.217302 (E_RNA) where: Base-Base interactions energy: -454.273 where: short stacking energy: -176.271 Base-Backbone interact. energy: -0.177 local terms energy: -152.766355 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -26.973 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -604.421233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.421233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.421233 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.024 local terms energy: -171.971053 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -25.670 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: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -586.277158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.277158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.277158 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.380 local terms energy: -157.276464 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -47.403 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: 106 Temperature: 1.050000 Total energy: -587.344387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.344387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.344387 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.041 local terms energy: -158.250151 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -575.825323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.825323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.825323 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -166.686 Base-Backbone interact. energy: 2.802 local terms energy: -145.800977 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -584.838258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.838258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838258 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.213 local terms energy: -157.368282 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -475.429117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.429117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.429117 (E_RNA) where: Base-Base interactions energy: -337.512 where: short stacking energy: -138.913 Base-Backbone interact. energy: -0.362 local terms energy: -137.555105 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -272.719607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.719607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.719607 (E_RNA) where: Base-Base interactions energy: -157.096 where: short stacking energy: -92.834 Base-Backbone interact. energy: -0.489 local terms energy: -115.134450 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -159.250785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.250785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.250785 (E_RNA) where: Base-Base interactions energy: -64.208 where: short stacking energy: -35.847 Base-Backbone interact. energy: -1.256 local terms energy: -93.786870 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: 0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -168.845052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.845052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.845052 (E_RNA) where: Base-Base interactions energy: -90.129 where: short stacking energy: -52.068 Base-Backbone interact. energy: -0.326 local terms energy: -78.695290 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -3.333 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -611.281748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.281748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.281748 (E_RNA) where: Base-Base interactions energy: -441.300 where: short stacking energy: -175.237 Base-Backbone interact. energy: -0.445 local terms energy: -169.537611 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -24.157 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: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -595.212016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.212016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.212016 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -174.378 Base-Backbone interact. energy: -0.003 local terms energy: -158.002718 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -597.700123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.700123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.700123 (E_RNA) where: Base-Base interactions energy: -437.027 where: short stacking energy: -174.932 Base-Backbone interact. energy: -0.494 local terms energy: -160.178678 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.946 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: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -587.058536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.058536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.058536 (E_RNA) where: Base-Base interactions energy: -430.721 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.161 local terms energy: -156.176345 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -49.090 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: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -571.079318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.079318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.079318 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.241 local terms energy: -147.366118 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -45.294 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -565.644727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.644727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.644727 (E_RNA) where: Base-Base interactions energy: -414.914 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.002 local terms energy: -150.728148 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -465.401344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.401344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.401344 (E_RNA) where: Base-Base interactions energy: -336.163 where: short stacking energy: -135.226 Base-Backbone interact. energy: 0.940 local terms energy: -130.177963 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -264.227237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.227237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.227237 (E_RNA) where: Base-Base interactions energy: -168.913 where: short stacking energy: -84.231 Base-Backbone interact. energy: -0.986 local terms energy: -94.327828 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -16.751 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: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -149.049051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.049051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.049051 (E_RNA) where: Base-Base interactions energy: -58.357 where: short stacking energy: -57.348 Base-Backbone interact. energy: -1.554 local terms energy: -89.782429 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -147.159541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.159541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.159541 (E_RNA) where: Base-Base interactions energy: -70.932 where: short stacking energy: -41.893 Base-Backbone interact. energy: -0.403 local terms energy: -76.771551 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -592.821237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821237 (E_RNA) where: Base-Base interactions energy: -428.712 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.646 local terms energy: -163.463405 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -589.910639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.910639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.910639 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.300 local terms energy: -158.881121 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -580.609712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.609712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.609712 (E_RNA) where: Base-Base interactions energy: -420.346 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.035 local terms energy: -160.228661 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -25.314 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: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -580.788118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.788118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788118 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.002 local terms energy: -146.489524 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -21.490 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: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -581.922521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.922521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922521 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.025 local terms energy: -156.642264 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -49.475 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: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -569.804274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.804274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.804274 (E_RNA) where: Base-Base interactions energy: -421.171 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.058 local terms energy: -148.576154 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -20.512 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: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -456.452395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.452395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.452395 (E_RNA) where: Base-Base interactions energy: -334.207 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.638 local terms energy: -121.607509 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -33.350 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: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -243.467745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.467745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.467745 (E_RNA) where: Base-Base interactions energy: -149.143 where: short stacking energy: -74.863 Base-Backbone interact. energy: -0.565 local terms energy: -93.759756 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -9.498 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: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -140.543000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.543000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.543000 (E_RNA) where: Base-Base interactions energy: -60.954 where: short stacking energy: -51.540 Base-Backbone interact. energy: -0.661 local terms energy: -78.927789 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: 4.556 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: 108 Temperature: 1.350000 Total energy: -166.890434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.890434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.890434 (E_RNA) where: Base-Base interactions energy: -86.506 where: short stacking energy: -45.023 Base-Backbone interact. energy: -1.459 local terms energy: -78.924773 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -7.154 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: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -595.441915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.441915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.441915 (E_RNA) where: Base-Base interactions energy: -440.790 where: short stacking energy: -173.486 Base-Backbone interact. energy: -0.014 local terms energy: -154.637871 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -581.809345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.809345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.809345 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.000 local terms energy: -152.787144 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -596.029485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.029485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.029485 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.361 local terms energy: -168.595316 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -587.335514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.335514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.335514 (E_RNA) where: Base-Base interactions energy: -439.817 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.001 local terms energy: -147.585364 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -565.969931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.969931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.969931 (E_RNA) where: Base-Base interactions energy: -413.457 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.001 local terms energy: -153.325520 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -559.380995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.380995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.380995 (E_RNA) where: Base-Base interactions energy: -403.423 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.043 local terms energy: -155.914306 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -479.866009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.866009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.866009 (E_RNA) where: Base-Base interactions energy: -350.121 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.403 local terms energy: -129.342416 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -36.921 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: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -184.605755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.605755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.605755 (E_RNA) where: Base-Base interactions energy: -101.775 where: short stacking energy: -48.888 Base-Backbone interact. energy: -0.446 local terms energy: -82.384107 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: 0.094 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: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -144.956305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.956305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.956305 (E_RNA) where: Base-Base interactions energy: -66.884 where: short stacking energy: -63.319 Base-Backbone interact. energy: 0.750 local terms energy: -78.821914 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -8.881 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -175.644019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.644019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.644019 (E_RNA) where: Base-Base interactions energy: -100.728 where: short stacking energy: -53.749 Base-Backbone interact. energy: -0.056 local terms energy: -74.859392 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -2.586 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: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -599.307024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.307024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.307024 (E_RNA) where: Base-Base interactions energy: -439.407 where: short stacking energy: -176.252 Base-Backbone interact. energy: -0.291 local terms energy: -159.608981 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -47.559 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: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -592.437226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.437226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.437226 (E_RNA) where: Base-Base interactions energy: -431.854 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.217 local terms energy: -160.366572 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -21.674 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -600.906767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.906767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.906767 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -179.088 Base-Backbone interact. energy: -0.637 local terms energy: -159.696564 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.457 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: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -607.018645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.018645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.018645 (E_RNA) where: Base-Base interactions energy: -441.489 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.291 local terms energy: -165.238799 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -51.978 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: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -573.755504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.755504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.755504 (E_RNA) where: Base-Base interactions energy: -416.684 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.046 local terms energy: -157.566163 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -558.809766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.809766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.809766 (E_RNA) where: Base-Base interactions energy: -414.853 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.431 local terms energy: -143.525657 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.132 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: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -457.369971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.369971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.369971 (E_RNA) where: Base-Base interactions energy: -318.109 where: short stacking energy: -134.919 Base-Backbone interact. energy: 0.266 local terms energy: -139.527517 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -32.846 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: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -172.632064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.632064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.632064 (E_RNA) where: Base-Base interactions energy: -89.976 where: short stacking energy: -35.588 Base-Backbone interact. energy: -0.739 local terms energy: -81.917396 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: 2.092 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: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -157.460952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.460952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.460952 (E_RNA) where: Base-Base interactions energy: -79.952 where: short stacking energy: -62.534 Base-Backbone interact. energy: 0.601 local terms energy: -79.472697 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -160.710992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.710992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.710992 (E_RNA) where: Base-Base interactions energy: -63.738 where: short stacking energy: -41.524 Base-Backbone interact. energy: 0.288 local terms energy: -97.260839 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -9.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -602.112514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.112514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.112514 (E_RNA) where: Base-Base interactions energy: -439.133 where: short stacking energy: -180.428 Base-Backbone interact. energy: -0.773 local terms energy: -162.360791 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -604.502989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.502989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.502989 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -176.872 Base-Backbone interact. energy: -0.150 local terms energy: -165.456133 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -29.557 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: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -596.175813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.175813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.175813 (E_RNA) where: Base-Base interactions energy: -428.262 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.003 local terms energy: -168.099192 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -582.325413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.325413 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.157 local terms energy: -151.825569 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.625 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -579.090321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.090321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.090321 (E_RNA) where: Base-Base interactions energy: -426.242 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.290 local terms energy: -152.559216 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.472 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: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -568.983396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.983396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.983396 (E_RNA) where: Base-Base interactions energy: -414.011 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.264 local terms energy: -154.708114 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -27.335 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -470.996565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.996565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.996565 (E_RNA) where: Base-Base interactions energy: -348.243 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.349 local terms energy: -122.404652 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -34.966 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: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -168.140354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.140354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.140354 (E_RNA) where: Base-Base interactions energy: -73.623 where: short stacking energy: -61.498 Base-Backbone interact. energy: -0.514 local terms energy: -94.180948 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -138.527397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.527397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.527397 (E_RNA) where: Base-Base interactions energy: -62.141 where: short stacking energy: -50.096 Base-Backbone interact. energy: -1.660 local terms energy: -74.725975 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -2.010 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: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -164.855895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.855895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.855895 (E_RNA) where: Base-Base interactions energy: -85.585 where: short stacking energy: -46.703 Base-Backbone interact. energy: 0.106 local terms energy: -79.478968 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -4.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -605.361224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.361224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.361224 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -178.348 Base-Backbone interact. energy: -0.000 local terms energy: -162.635438 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -605.792289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.792289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.792289 (E_RNA) where: Base-Base interactions energy: -442.902 where: short stacking energy: -183.735 Base-Backbone interact. energy: -0.004 local terms energy: -162.885789 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -587.528058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.528058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528058 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.214 local terms energy: -153.395470 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -580.387638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.387638 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.001 local terms energy: -145.349789 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -24.392 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: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -575.249774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.249774 (E_RNA) where: Base-Base interactions energy: -425.139 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.118 local terms energy: -149.992319 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -48.113 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: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -571.213579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.213579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.213579 (E_RNA) where: Base-Base interactions energy: -423.171 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.099 local terms energy: -147.943740 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -47.295 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: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -478.401154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.401154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.401154 (E_RNA) where: Base-Base interactions energy: -343.042 where: short stacking energy: -140.256 Base-Backbone interact. energy: -0.916 local terms energy: -134.442984 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -34.656 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: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -176.375447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.375447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.375447 (E_RNA) where: Base-Base interactions energy: -78.646 where: short stacking energy: -78.041 Base-Backbone interact. energy: 0.259 local terms energy: -100.282257 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -147.773673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.773673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.773673 (E_RNA) where: Base-Base interactions energy: -66.259 where: short stacking energy: -37.485 Base-Backbone interact. energy: -0.849 local terms energy: -81.643077 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: 5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -181.715455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.715455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.715455 (E_RNA) where: Base-Base interactions energy: -100.193 where: short stacking energy: -52.847 Base-Backbone interact. energy: 0.738 local terms energy: -82.259878 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -1.116 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: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -597.075833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.075833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.075833 (E_RNA) where: Base-Base interactions energy: -433.820 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.005 local terms energy: -163.250828 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -26.888 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: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -604.091790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.091790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091790 (E_RNA) where: Base-Base interactions energy: -437.060 where: short stacking energy: -175.778 Base-Backbone interact. energy: -0.159 local terms energy: -167.543383 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -594.013008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.013008 (E_RNA) where: Base-Base interactions energy: -433.750 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.001 local terms energy: -160.261194 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.777 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: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -589.505093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.505093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.505093 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.321 local terms energy: -164.406061 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -25.027 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -571.646164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.646164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.646164 (E_RNA) where: Base-Base interactions energy: -418.444 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.369 local terms energy: -153.376667 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -561.032608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.032608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.032608 (E_RNA) where: Base-Base interactions energy: -422.718 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.151 local terms energy: -138.163869 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -42.904 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: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -469.273134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.273134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.273134 (E_RNA) where: Base-Base interactions energy: -321.434 where: short stacking energy: -131.032 Base-Backbone interact. energy: -0.159 local terms energy: -147.680640 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -34.568 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: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -170.897184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.897184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.897184 (E_RNA) where: Base-Base interactions energy: -75.962 where: short stacking energy: -54.731 Base-Backbone interact. energy: -0.240 local terms energy: -94.694920 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -7.212 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: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -155.377546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.377546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.377546 (E_RNA) where: Base-Base interactions energy: -71.893 where: short stacking energy: -48.140 Base-Backbone interact. energy: -0.565 local terms energy: -82.918859 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: 6.530 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: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -212.048569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.048569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.048569 (E_RNA) where: Base-Base interactions energy: -113.979 where: short stacking energy: -65.366 Base-Backbone interact. energy: 0.949 local terms energy: -99.018282 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -11.574 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: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -613.378613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.378613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.378613 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -174.268 Base-Backbone interact. energy: -0.002 local terms energy: -171.621294 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -600.869494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.869494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.869494 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.007 local terms energy: -161.382937 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -593.931451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.931451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.931451 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.006 local terms energy: -166.414230 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -592.252905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.252905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.252905 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.034 local terms energy: -162.328334 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -25.142 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: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -570.386035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.386035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.386035 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.115 local terms energy: -143.879129 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -558.939302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.939302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.939302 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.002 local terms energy: -149.236304 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -23.086 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: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -470.399368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.399368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.399368 (E_RNA) where: Base-Base interactions energy: -335.280 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.924 local terms energy: -135.506803 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -157.748778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.748778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.748778 (E_RNA) where: Base-Base interactions energy: -77.859 where: short stacking energy: -50.242 Base-Backbone interact. energy: 0.986 local terms energy: -80.876201 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -201.322105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.322105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.322105 (E_RNA) where: Base-Base interactions energy: -117.706 where: short stacking energy: -60.083 Base-Backbone interact. energy: 0.339 local terms energy: -83.955088 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -164.202192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.202192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.202192 (E_RNA) where: Base-Base interactions energy: -86.759 where: short stacking energy: -60.655 Base-Backbone interact. energy: -0.684 local terms energy: -76.759945 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -11.864 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: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -615.265952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.265952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.265952 (E_RNA) where: Base-Base interactions energy: -444.917 where: short stacking energy: -173.806 Base-Backbone interact. energy: -0.001 local terms energy: -170.348408 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -48.039 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: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -596.661819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.661819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661819 (E_RNA) where: Base-Base interactions energy: -442.028 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.005 local terms energy: -154.628549 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -593.322836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.322836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.322836 (E_RNA) where: Base-Base interactions energy: -437.276 where: short stacking energy: -174.146 Base-Backbone interact. energy: 1.324 local terms energy: -157.371108 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -45.885 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: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -577.337234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.337234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.337234 (E_RNA) where: Base-Base interactions energy: -423.111 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.349 local terms energy: -153.878048 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -24.286 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -568.567102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.567102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.567102 (E_RNA) where: Base-Base interactions energy: -423.002 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.561 local terms energy: -149.375983 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -562.532478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.532478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.532478 (E_RNA) where: Base-Base interactions energy: -420.824 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.399 local terms energy: -141.308961 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -454.107427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.107427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.107427 (E_RNA) where: Base-Base interactions energy: -320.144 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.211 local terms energy: -133.753225 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -218.811687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.811687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.811687 (E_RNA) where: Base-Base interactions energy: -125.360 where: short stacking energy: -67.957 Base-Backbone interact. energy: 0.343 local terms energy: -93.794226 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -3.026 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -197.599214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.599214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.599214 (E_RNA) where: Base-Base interactions energy: -122.532 where: short stacking energy: -70.096 Base-Backbone interact. energy: 1.497 local terms energy: -76.564889 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -132.548152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.548152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.548152 (E_RNA) where: Base-Base interactions energy: -52.898 where: short stacking energy: -31.018 Base-Backbone interact. energy: -0.862 local terms energy: -78.788169 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: 9.577 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: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -610.257247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.257247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.257247 (E_RNA) where: Base-Base interactions energy: -442.157 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.003 local terms energy: -168.097611 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -597.925288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.925288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.925288 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.879 local terms energy: -160.827107 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.262 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: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -577.297361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.297361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297361 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.298 local terms energy: -147.741765 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -584.716109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.716109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.716109 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.008 local terms energy: -158.057837 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -48.104 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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -579.252867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.252867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.252867 (E_RNA) where: Base-Base interactions energy: -424.284 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.039 local terms energy: -154.929852 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -27.504 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: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -561.930412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.930412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.930412 (E_RNA) where: Base-Base interactions energy: -423.544 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.007 local terms energy: -138.380064 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -474.449500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.449500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.449500 (E_RNA) where: Base-Base interactions energy: -349.426 where: short stacking energy: -143.393 Base-Backbone interact. energy: 0.490 local terms energy: -125.513212 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -200.414524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.414524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.414524 (E_RNA) where: Base-Base interactions energy: -98.361 where: short stacking energy: -59.209 Base-Backbone interact. energy: 0.443 local terms energy: -102.496898 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -19.471 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -148.876721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.876721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.876721 (E_RNA) where: Base-Base interactions energy: -74.635 where: short stacking energy: -47.521 Base-Backbone interact. energy: -0.273 local terms energy: -73.968945 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -5.365 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: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -147.272624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.272624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.272624 (E_RNA) where: Base-Base interactions energy: -76.931 where: short stacking energy: -46.710 Base-Backbone interact. energy: -0.797 local terms energy: -69.544463 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -10.280 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: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -609.177721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.177721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.177721 (E_RNA) where: Base-Base interactions energy: -444.271 where: short stacking energy: -176.843 Base-Backbone interact. energy: -0.000 local terms energy: -164.905889 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -593.222105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.222105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.222105 (E_RNA) where: Base-Base interactions energy: -437.447 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.002 local terms energy: -155.772905 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -23.097 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: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -590.528869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.528869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.528869 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -178.042 Base-Backbone interact. energy: -0.001 local terms energy: -150.445708 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -50.496 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: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -582.572800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.572800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.572800 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.076 local terms energy: -153.947423 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -46.926 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: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -568.469839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.469839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.469839 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.004 local terms energy: -148.530931 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -563.384328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.384328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.384328 (E_RNA) where: Base-Base interactions energy: -417.242 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.015 local terms energy: -146.437515 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -445.666373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.666373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.666373 (E_RNA) where: Base-Base interactions energy: -319.939 where: short stacking energy: -125.583 Base-Backbone interact. energy: -0.395 local terms energy: -125.331840 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -27.459 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: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -169.566331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.566331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.566331 (E_RNA) where: Base-Base interactions energy: -89.819 where: short stacking energy: -56.993 Base-Backbone interact. energy: -0.361 local terms energy: -79.386928 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -1.012 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -147.301982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.301982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.301982 (E_RNA) where: Base-Base interactions energy: -58.663 where: short stacking energy: -47.945 Base-Backbone interact. energy: -0.486 local terms energy: -88.153622 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -4.896 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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -177.303468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.303468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.303468 (E_RNA) where: Base-Base interactions energy: -91.873 where: short stacking energy: -58.821 Base-Backbone interact. energy: -0.734 local terms energy: -84.696281 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -598.195778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.195778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.195778 (E_RNA) where: Base-Base interactions energy: -436.531 where: short stacking energy: -173.791 Base-Backbone interact. energy: -0.002 local terms energy: -161.662425 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -47.652 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: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -590.876538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.876538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.876538 (E_RNA) where: Base-Base interactions energy: -431.795 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.042 local terms energy: -159.039124 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -48.894 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: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -583.040081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.040081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.040081 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.294 local terms energy: -147.838771 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -577.111130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.111130 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.006 local terms energy: -149.825133 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -567.143080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.143080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.143080 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.008 local terms energy: -151.144697 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -558.138089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.138089 (E_RNA) where: Base-Base interactions energy: -416.336 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.897 local terms energy: -140.905771 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -44.975 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: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -462.866288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.866288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.866288 (E_RNA) where: Base-Base interactions energy: -337.965 where: short stacking energy: -141.095 Base-Backbone interact. energy: -0.152 local terms energy: -124.749577 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -35.688 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: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -171.262720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.262720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.262720 (E_RNA) where: Base-Base interactions energy: -81.244 where: short stacking energy: -69.149 Base-Backbone interact. energy: -0.236 local terms energy: -89.781787 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -11.869 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: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -172.271919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.271919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.271919 (E_RNA) where: Base-Base interactions energy: -90.135 where: short stacking energy: -49.196 Base-Backbone interact. energy: 0.325 local terms energy: -82.462352 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -7.590 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -142.293750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.293750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.293750 (E_RNA) where: Base-Base interactions energy: -52.917 where: short stacking energy: -48.909 Base-Backbone interact. energy: -0.435 local terms energy: -88.942433 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -595.733785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.733785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.733785 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.024 local terms energy: -160.197053 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -587.134598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.134598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.134598 (E_RNA) where: Base-Base interactions energy: -430.991 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.238 local terms energy: -156.456367 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -604.174876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.174876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.174876 (E_RNA) where: Base-Base interactions energy: -447.129 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.044 local terms energy: -157.002065 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -48.049 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -583.761265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.761265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.761265 (E_RNA) where: Base-Base interactions energy: -433.547 where: short stacking energy: -179.350 Base-Backbone interact. energy: -0.246 local terms energy: -149.968447 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -22.552 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -572.766545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.766545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.766545 (E_RNA) where: Base-Base interactions energy: -421.869 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.001 local terms energy: -151.620668 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -573.597967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.597967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.597967 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.583 local terms energy: -147.517398 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -465.008802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.008802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.008802 (E_RNA) where: Base-Base interactions energy: -339.620 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.052 local terms energy: -125.337165 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -29.844 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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -196.496303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.496303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.496303 (E_RNA) where: Base-Base interactions energy: -104.238 where: short stacking energy: -67.250 Base-Backbone interact. energy: -1.706 local terms energy: -91.785069 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -158.306680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.306680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.306680 (E_RNA) where: Base-Base interactions energy: -60.430 where: short stacking energy: -46.398 Base-Backbone interact. energy: 1.295 local terms energy: -99.170830 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -179.735462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.735462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.735462 (E_RNA) where: Base-Base interactions energy: -91.661 where: short stacking energy: -50.154 Base-Backbone interact. energy: 1.135 local terms energy: -89.954735 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: 2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -614.099814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.099814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.099814 (E_RNA) where: Base-Base interactions energy: -447.307 where: short stacking energy: -176.410 Base-Backbone interact. energy: -0.486 local terms energy: -166.306539 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -49.100 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: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -590.652221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.652221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.652221 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -172.331 Base-Backbone interact. energy: -0.005 local terms energy: -150.572723 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -597.153004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.153004 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.829 local terms energy: -168.003211 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -24.771 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: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -596.004690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.004690 (E_RNA) where: Base-Base interactions energy: -436.412 where: short stacking energy: -174.266 Base-Backbone interact. energy: -0.217 local terms energy: -159.431589 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -570.428824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.428824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.428824 (E_RNA) where: Base-Base interactions energy: -423.559 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.001 local terms energy: -147.477072 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -560.563077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.563077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.563077 (E_RNA) where: Base-Base interactions energy: -408.633 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.575 local terms energy: -151.355828 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -42.567 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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -466.073996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.073996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.073996 (E_RNA) where: Base-Base interactions energy: -326.458 where: short stacking energy: -129.421 Base-Backbone interact. energy: -0.353 local terms energy: -139.262851 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -208.244751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.244751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.244751 (E_RNA) where: Base-Base interactions energy: -117.053 where: short stacking energy: -75.565 Base-Backbone interact. energy: -0.315 local terms energy: -91.189837 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -159.218106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.218106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.218106 (E_RNA) where: Base-Base interactions energy: -73.617 where: short stacking energy: -52.914 Base-Backbone interact. energy: -0.566 local terms energy: -85.035124 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -153.582324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.582324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.582324 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -47.291 Base-Backbone interact. energy: -0.171 local terms energy: -93.042909 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -605.805041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.805041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.805041 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -175.970 Base-Backbone interact. energy: -0.044 local terms energy: -165.350764 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.912 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -598.170339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.170339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.170339 (E_RNA) where: Base-Base interactions energy: -434.479 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.006 local terms energy: -163.685005 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -590.351400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.351400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.351400 (E_RNA) where: Base-Base interactions energy: -434.627 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.168 local terms energy: -155.556576 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -44.442 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: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -581.436276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.436276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.436276 (E_RNA) where: Base-Base interactions energy: -431.308 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.138 local terms energy: -149.990321 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -45.338 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: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -580.325293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.325293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.325293 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.174 local terms energy: -155.522672 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -568.946971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.946971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946971 (E_RNA) where: Base-Base interactions energy: -427.431 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.721 local terms energy: -140.794857 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -466.307527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.307527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.307527 (E_RNA) where: Base-Base interactions energy: -335.263 where: short stacking energy: -139.459 Base-Backbone interact. energy: -0.170 local terms energy: -130.874712 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -34.012 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: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -184.618370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.618370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.618370 (E_RNA) where: Base-Base interactions energy: -100.627 where: short stacking energy: -73.509 Base-Backbone interact. energy: -0.753 local terms energy: -83.238552 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -8.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -189.728709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.728709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.728709 (E_RNA) where: Base-Base interactions energy: -101.412 where: short stacking energy: -70.953 Base-Backbone interact. energy: 0.194 local terms energy: -88.510689 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -7.373 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: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -140.154852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.154852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.154852 (E_RNA) where: Base-Base interactions energy: -69.319 where: short stacking energy: -42.404 Base-Backbone interact. energy: -0.713 local terms energy: -70.122380 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: 0.292 tors. eta vs tors. theta energy: 0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -607.914038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.914038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.914038 (E_RNA) where: Base-Base interactions energy: -440.801 where: short stacking energy: -176.169 Base-Backbone interact. energy: -0.124 local terms energy: -167.029461 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -599.416641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.416641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.416641 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.526 local terms energy: -163.018178 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -579.743222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.743222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743222 (E_RNA) where: Base-Base interactions energy: -422.969 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.627 local terms energy: -156.146531 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -46.032 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -581.588130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.588130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.588130 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.158 local terms energy: -152.438718 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -577.418548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.418548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.418548 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.003 local terms energy: -152.709432 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -557.970582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.970582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.970582 (E_RNA) where: Base-Base interactions energy: -415.674 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.215 local terms energy: -143.013665 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -464.065012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.065012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.065012 (E_RNA) where: Base-Base interactions energy: -331.757 where: short stacking energy: -142.400 Base-Backbone interact. energy: -0.801 local terms energy: -131.506564 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -37.171 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: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -206.393590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.393590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.393590 (E_RNA) where: Base-Base interactions energy: -115.608 where: short stacking energy: -76.194 Base-Backbone interact. energy: -0.884 local terms energy: -89.901119 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -10.485 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: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -149.396284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.396284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.396284 (E_RNA) where: Base-Base interactions energy: -55.391 where: short stacking energy: -47.291 Base-Backbone interact. energy: 0.099 local terms energy: -94.104029 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -1.729 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: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -195.714494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.714494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.714494 (E_RNA) where: Base-Base interactions energy: -116.566 where: short stacking energy: -56.144 Base-Backbone interact. energy: -0.817 local terms energy: -78.331465 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -3.496 tors. eta vs tors. theta energy: -1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -606.693070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.693070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.693070 (E_RNA) where: Base-Base interactions energy: -442.172 where: short stacking energy: -175.589 Base-Backbone interact. energy: -0.020 local terms energy: -164.501366 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -26.920 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: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -592.168524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.168524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.168524 (E_RNA) where: Base-Base interactions energy: -427.166 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.620 local terms energy: -164.382169 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -47.861 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: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -588.892523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.892523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.892523 (E_RNA) where: Base-Base interactions energy: -422.893 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.001 local terms energy: -165.998671 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -47.569 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: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -575.390615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.390615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.390615 (E_RNA) where: Base-Base interactions energy: -416.714 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.153 local terms energy: -158.524272 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -582.683235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.683235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.683235 (E_RNA) where: Base-Base interactions energy: -423.870 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.282 local terms energy: -158.531195 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.640 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: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -561.315587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.315587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.315587 (E_RNA) where: Base-Base interactions energy: -424.044 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.225 local terms energy: -137.046845 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -412.014723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.014723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.014723 (E_RNA) where: Base-Base interactions energy: -282.409 where: short stacking energy: -121.693 Base-Backbone interact. energy: -0.295 local terms energy: -129.345580 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -216.768478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.768478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.768478 (E_RNA) where: Base-Base interactions energy: -104.611 where: short stacking energy: -67.981 Base-Backbone interact. energy: -1.200 local terms energy: -110.956852 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -16.483 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: 123 Temperature: 1.300000 Total energy: -142.634528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.634528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.634528 (E_RNA) where: Base-Base interactions energy: -57.160 where: short stacking energy: -56.410 Base-Backbone interact. energy: -0.432 local terms energy: -85.042471 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -0.490 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: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -170.890344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.890344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.890344 (E_RNA) where: Base-Base interactions energy: -102.876 where: short stacking energy: -46.144 Base-Backbone interact. energy: 0.273 local terms energy: -68.287506 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: 0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -607.848021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.848021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.848021 (E_RNA) where: Base-Base interactions energy: -440.671 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.005 local terms energy: -167.171587 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -24.340 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: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -587.051149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.051149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.051149 (E_RNA) where: Base-Base interactions energy: -430.379 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.023 local terms energy: -156.718915 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -577.105838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.105838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.105838 (E_RNA) where: Base-Base interactions energy: -432.418 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.386 local terms energy: -145.068844 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -584.189053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.189053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.189053 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.221 local terms energy: -165.859154 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -563.289961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.289961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.289961 (E_RNA) where: Base-Base interactions energy: -415.820 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.128 local terms energy: -147.352333 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -560.078914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.078914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.078914 (E_RNA) where: Base-Base interactions energy: -423.666 where: short stacking energy: -163.048 Base-Backbone interact. energy: 0.055 local terms energy: -136.467296 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -48.002 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: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -430.924651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.924651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.924651 (E_RNA) where: Base-Base interactions energy: -324.603 where: short stacking energy: -130.094 Base-Backbone interact. energy: -0.075 local terms energy: -106.246327 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -167.403442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.403442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.403442 (E_RNA) where: Base-Base interactions energy: -76.544 where: short stacking energy: -61.527 Base-Backbone interact. energy: 0.034 local terms energy: -92.420078 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -172.248516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.248516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.248516 (E_RNA) where: Base-Base interactions energy: -87.418 where: short stacking energy: -51.571 Base-Backbone interact. energy: 0.185 local terms energy: -85.016085 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: 0.258 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: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -188.153935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.153935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.153935 (E_RNA) where: Base-Base interactions energy: -105.722 where: short stacking energy: -55.830 Base-Backbone interact. energy: 2.073 local terms energy: -84.505493 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -607.869106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.869106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.869106 (E_RNA) where: Base-Base interactions energy: -442.902 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.003 local terms energy: -164.963729 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -51.066 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: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -590.114879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.114879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.114879 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.591 local terms energy: -160.068511 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -26.041 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: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -581.786310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.786310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.786310 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.316 local terms energy: -150.282720 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -24.076 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: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -587.444311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.444311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.444311 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.456 local terms energy: -154.581148 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -17.896 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -577.705582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.705582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.705582 (E_RNA) where: Base-Base interactions energy: -426.375 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.001 local terms energy: -151.329460 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -44.755 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: 125 Temperature: 1.150000 Total energy: -557.852613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.852613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.852613 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.016 local terms energy: -145.034467 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -13.769 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -443.319925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.319925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.319925 (E_RNA) where: Base-Base interactions energy: -320.911 where: short stacking energy: -122.875 Base-Backbone interact. energy: -0.414 local terms energy: -122.330490 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -217.402704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.402704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.402704 (E_RNA) where: Base-Base interactions energy: -121.868 where: short stacking energy: -70.017 Base-Backbone interact. energy: -0.731 local terms energy: -94.803358 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -161.094314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.094314 (E_RNA) where: Base-Base interactions energy: -68.501 where: short stacking energy: -61.258 Base-Backbone interact. energy: -1.073 local terms energy: -91.520182 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -4.779 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: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -142.840960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.840960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.840960 (E_RNA) where: Base-Base interactions energy: -74.550 where: short stacking energy: -37.374 Base-Backbone interact. energy: -0.706 local terms energy: -67.999564 where: bonds (distance) C4'-P energy: -10.158 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: 5.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -615.307907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.307907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.307907 (E_RNA) where: Base-Base interactions energy: -449.473 where: short stacking energy: -178.148 Base-Backbone interact. energy: -0.002 local terms energy: -167.189024 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -596.669584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.669584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.669584 (E_RNA) where: Base-Base interactions energy: -433.699 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.001 local terms energy: -162.969507 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -50.551 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: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -601.020972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.020972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.020972 (E_RNA) where: Base-Base interactions energy: -441.434 where: short stacking energy: -177.165 Base-Backbone interact. energy: -0.001 local terms energy: -159.586712 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -25.987 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: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -592.212213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.212213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.212213 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.295 local terms energy: -159.356296 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -575.276909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.276909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276909 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.845 local terms energy: -148.963762 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -21.114 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: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -567.128494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.128494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.128494 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.048 local terms energy: -146.830686 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -43.113 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: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -426.059266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.059266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.059266 (E_RNA) where: Base-Base interactions energy: -309.493 where: short stacking energy: -129.653 Base-Backbone interact. energy: -0.362 local terms energy: -117.543426 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -28.829 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: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -194.460792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.460792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.460792 (E_RNA) where: Base-Base interactions energy: -106.955 where: short stacking energy: -71.611 Base-Backbone interact. energy: 1.060 local terms energy: -88.565968 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -138.745689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.745689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.745689 (E_RNA) where: Base-Base interactions energy: -52.037 where: short stacking energy: -49.204 Base-Backbone interact. energy: -0.353 local terms energy: -86.355095 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -1.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -152.830228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.830228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.830228 (E_RNA) where: Base-Base interactions energy: -74.260 where: short stacking energy: -48.039 Base-Backbone interact. energy: 0.663 local terms energy: -79.233237 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -8.906 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -12.294 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: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -608.092215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.092215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.092215 (E_RNA) where: Base-Base interactions energy: -442.945 where: short stacking energy: -178.322 Base-Backbone interact. energy: -0.014 local terms energy: -166.194979 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -24.081 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: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -609.240484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.240484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.240484 (E_RNA) where: Base-Base interactions energy: -443.563 where: short stacking energy: -177.060 Base-Backbone interact. energy: -0.005 local terms energy: -165.671967 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -25.420 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: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -579.473426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.473426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.473426 (E_RNA) where: Base-Base interactions energy: -421.401 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.117 local terms energy: -157.955356 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -586.908811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.908811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.908811 (E_RNA) where: Base-Base interactions energy: -436.745 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.002 local terms energy: -150.161599 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -573.782761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.782761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.782761 (E_RNA) where: Base-Base interactions energy: -418.315 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.281 local terms energy: -155.187059 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -48.724 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: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -569.321482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.321482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.321482 (E_RNA) where: Base-Base interactions energy: -418.482 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.419 local terms energy: -150.421075 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -46.678 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: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -420.831153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.831153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.831153 (E_RNA) where: Base-Base interactions energy: -296.093 where: short stacking energy: -128.723 Base-Backbone interact. energy: -1.278 local terms energy: -123.459384 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -218.150772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.150772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.150772 (E_RNA) where: Base-Base interactions energy: -128.078 where: short stacking energy: -71.978 Base-Backbone interact. energy: 0.863 local terms energy: -90.962430 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -15.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -176.560940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.560940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.560940 (E_RNA) where: Base-Base interactions energy: -90.297 where: short stacking energy: -61.173 Base-Backbone interact. energy: -0.517 local terms energy: -85.746769 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -7.236 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: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -178.455996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.455996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.455996 (E_RNA) where: Base-Base interactions energy: -98.960 where: short stacking energy: -56.789 Base-Backbone interact. energy: 0.013 local terms energy: -79.509274 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -609.808788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.808788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.808788 (E_RNA) where: Base-Base interactions energy: -447.778 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.651 local terms energy: -161.930732 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -599.953354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.953354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.953354 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -174.391 Base-Backbone interact. energy: -0.002 local terms energy: -166.313737 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -26.558 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: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -585.146305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.146305 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.102 local terms energy: -153.811703 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.078 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: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -567.644602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.644602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.644602 (E_RNA) where: Base-Base interactions energy: -417.110 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.127 local terms energy: -150.406868 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -571.251081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.251081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.251081 (E_RNA) where: Base-Base interactions energy: -416.529 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.378 local terms energy: -154.343580 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -45.839 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: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -555.815284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.815284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.815284 (E_RNA) where: Base-Base interactions energy: -409.496 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.059 local terms energy: -146.261121 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -22.749 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -418.867088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.867088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.867088 (E_RNA) where: Base-Base interactions energy: -286.822 where: short stacking energy: -125.274 Base-Backbone interact. energy: -1.560 local terms energy: -130.485320 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -28.368 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: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -170.577888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.577888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.577888 (E_RNA) where: Base-Base interactions energy: -91.715 where: short stacking energy: -65.493 Base-Backbone interact. energy: -0.398 local terms energy: -80.116208 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -4.918 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -192.146076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.146076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.146076 (E_RNA) where: Base-Base interactions energy: -102.069 where: short stacking energy: -60.505 Base-Backbone interact. energy: -0.486 local terms energy: -90.173974 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -143.279869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.279869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.279869 (E_RNA) where: Base-Base interactions energy: -63.159 where: short stacking energy: -40.055 Base-Backbone interact. energy: 2.839 local terms energy: -82.959087 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -0.339 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: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -604.189253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.189253 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -178.587 Base-Backbone interact. energy: -0.001 local terms energy: -164.759635 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -25.770 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: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -601.534787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.534787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.534787 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.587 local terms energy: -157.551300 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -25.462 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -583.303124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.303124 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.444 local terms energy: -149.686635 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -577.289189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.289189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.289189 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -160.531 Base-Backbone interact. energy: 0.178 local terms energy: -153.944738 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -41.320 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: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -563.323699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.323699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.323699 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.285 local terms energy: -145.365311 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -566.801019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.801019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.801019 (E_RNA) where: Base-Base interactions energy: -421.334 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.169 local terms energy: -145.298503 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -45.593 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: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -433.795083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.795083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.795083 (E_RNA) where: Base-Base interactions energy: -313.992 where: short stacking energy: -125.352 Base-Backbone interact. energy: -0.932 local terms energy: -118.870758 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -229.850143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.850143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.850143 (E_RNA) where: Base-Base interactions energy: -127.883 where: short stacking energy: -82.685 Base-Backbone interact. energy: -0.075 local terms energy: -101.892317 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -147.994089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.994089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.994089 (E_RNA) where: Base-Base interactions energy: -62.159 where: short stacking energy: -42.915 Base-Backbone interact. energy: 1.005 local terms energy: -86.839812 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -149.427783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.427783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.427783 (E_RNA) where: Base-Base interactions energy: -49.173 where: short stacking energy: -49.173 Base-Backbone interact. energy: -0.155 local terms energy: -102.788610 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.689 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -599.054589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.054589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.054589 (E_RNA) where: Base-Base interactions energy: -446.891 where: short stacking energy: -179.995 Base-Backbone interact. energy: -0.003 local terms energy: -152.160561 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -48.641 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: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -600.141909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.141909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.141909 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.000 local terms energy: -167.494442 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.284 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: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -578.790870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.790870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.790870 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.129 local terms energy: -152.037988 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -581.135419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.135419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.135419 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.086 local terms energy: -154.811577 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -24.098 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: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -571.034115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.034115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.034115 (E_RNA) where: Base-Base interactions energy: -418.683 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.402 local terms energy: -151.949896 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.663 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -549.992992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.992992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.992992 (E_RNA) where: Base-Base interactions energy: -411.992 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.017 local terms energy: -138.052573 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -17.915 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: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -415.956267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.956267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.956267 (E_RNA) where: Base-Base interactions energy: -291.389 where: short stacking energy: -119.771 Base-Backbone interact. energy: -0.453 local terms energy: -124.113651 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -29.773 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: 130 Temperature: 1.250000 Total energy: -274.542264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.542264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.542264 (E_RNA) where: Base-Base interactions energy: -184.350 where: short stacking energy: -69.234 Base-Backbone interact. energy: 0.907 local terms energy: -91.098644 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -149.050123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.050123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.050123 (E_RNA) where: Base-Base interactions energy: -54.108 where: short stacking energy: -26.112 Base-Backbone interact. energy: -1.052 local terms energy: -93.890418 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: 6.090 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: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -134.617414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.617414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.617414 (E_RNA) where: Base-Base interactions energy: -61.510 where: short stacking energy: -43.375 Base-Backbone interact. energy: -0.415 local terms energy: -74.009045 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -4.717 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -605.874270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.874270 (E_RNA) where: Base-Base interactions energy: -443.144 where: short stacking energy: -174.432 Base-Backbone interact. energy: -0.199 local terms energy: -162.531171 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.972 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -593.032999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.032999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.032999 (E_RNA) where: Base-Base interactions energy: -436.609 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.124 local terms energy: -156.300451 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.063 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: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -598.640102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.640102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.640102 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -176.578 Base-Backbone interact. energy: -0.001 local terms energy: -160.821602 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -582.015762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.015762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.015762 (E_RNA) where: Base-Base interactions energy: -422.628 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.027 local terms energy: -159.360165 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -46.422 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: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -581.649642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.649642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.649642 (E_RNA) where: Base-Base interactions energy: -432.901 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.289 local terms energy: -148.459045 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.710 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: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -534.896862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.896862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.896862 (E_RNA) where: Base-Base interactions energy: -396.855 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.583 local terms energy: -137.458772 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -419.418140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.418140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.418140 (E_RNA) where: Base-Base interactions energy: -307.990 where: short stacking energy: -131.106 Base-Backbone interact. energy: 0.013 local terms energy: -111.441636 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -27.100 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: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -297.265360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.265360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.265360 (E_RNA) where: Base-Base interactions energy: -188.735 where: short stacking energy: -85.872 Base-Backbone interact. energy: -0.756 local terms energy: -109.180149 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -146.430856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.430856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.430856 (E_RNA) where: Base-Base interactions energy: -72.867 where: short stacking energy: -46.787 Base-Backbone interact. energy: -1.405 local terms energy: -72.159780 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: 2.438 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: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -136.520229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.520229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.520229 (E_RNA) where: Base-Base interactions energy: -59.012 where: short stacking energy: -36.696 Base-Backbone interact. energy: 0.673 local terms energy: -78.182183 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: 3.524 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: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -605.885424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.885424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.885424 (E_RNA) where: Base-Base interactions energy: -448.610 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.108 local terms energy: -157.167235 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -24.837 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: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -594.398044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.398044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.398044 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -175.452 Base-Backbone interact. energy: -0.655 local terms energy: -153.571511 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -48.062 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: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -595.043322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.043322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.043322 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.174 local terms energy: -160.725305 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -47.332 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: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -576.799938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.799938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.799938 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.000 local terms energy: -148.408995 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -23.322 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: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -549.750519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.750519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.750519 (E_RNA) where: Base-Base interactions energy: -404.869 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.140 local terms energy: -144.741826 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -40.990 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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -573.429792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.429792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.429792 (E_RNA) where: Base-Base interactions energy: -414.918 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.042 local terms energy: -158.470008 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -47.043 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: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -431.738351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.738351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.738351 (E_RNA) where: Base-Base interactions energy: -316.309 where: short stacking energy: -133.147 Base-Backbone interact. energy: 0.899 local terms energy: -116.328123 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -306.904556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.904556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.904556 (E_RNA) where: Base-Base interactions energy: -210.062 where: short stacking energy: -98.319 Base-Backbone interact. energy: -0.535 local terms energy: -96.308145 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -13.103 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: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -142.767310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.767310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.767310 (E_RNA) where: Base-Base interactions energy: -56.525 where: short stacking energy: -51.417 Base-Backbone interact. energy: -0.004 local terms energy: -86.238626 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: 3.693 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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -139.232909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.232909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.232909 (E_RNA) where: Base-Base interactions energy: -49.879 where: short stacking energy: -42.044 Base-Backbone interact. energy: 0.007 local terms energy: -89.361267 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -603.594728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.594728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.594728 (E_RNA) where: Base-Base interactions energy: -446.246 where: short stacking energy: -181.084 Base-Backbone interact. energy: -0.384 local terms energy: -156.963884 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -49.523 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: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -596.235879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.235879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.235879 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -174.763 Base-Backbone interact. energy: -0.813 local terms energy: -158.762029 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -47.232 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: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -600.647969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.647969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.647969 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -172.942 Base-Backbone interact. energy: -0.001 local terms energy: -161.098449 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -569.958967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.958967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.958967 (E_RNA) where: Base-Base interactions energy: -421.011 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.364 local terms energy: -148.583883 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -42.427 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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -538.110097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.110097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.110097 (E_RNA) where: Base-Base interactions energy: -406.449 where: short stacking energy: -161.154 Base-Backbone interact. energy: -1.014 local terms energy: -130.647847 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -40.289 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: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -569.490290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.490290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.490290 (E_RNA) where: Base-Base interactions energy: -415.783 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.005 local terms energy: -156.028473 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -47.297 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: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -419.858379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.858379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.858379 (E_RNA) where: Base-Base interactions energy: -291.761 where: short stacking energy: -115.145 Base-Backbone interact. energy: -0.111 local terms energy: -127.986509 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -318.771488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.771488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.771488 (E_RNA) where: Base-Base interactions energy: -208.697 where: short stacking energy: -93.105 Base-Backbone interact. energy: -0.748 local terms energy: -109.326533 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -210.237517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.237517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.237517 (E_RNA) where: Base-Base interactions energy: -110.899 where: short stacking energy: -55.817 Base-Backbone interact. energy: -1.538 local terms energy: -97.800473 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -0.896 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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -136.699018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.699018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.699018 (E_RNA) where: Base-Base interactions energy: -57.549 where: short stacking energy: -32.972 Base-Backbone interact. energy: 0.860 local terms energy: -80.010627 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -1.209 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -611.366824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.366824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.366824 (E_RNA) where: Base-Base interactions energy: -440.250 where: short stacking energy: -178.922 Base-Backbone interact. energy: -0.009 local terms energy: -171.107024 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -51.399 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: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -605.692760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.692760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.692760 (E_RNA) where: Base-Base interactions energy: -442.677 where: short stacking energy: -174.607 Base-Backbone interact. energy: -0.239 local terms energy: -163.001096 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -594.079311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.079311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.079311 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.002 local terms energy: -162.941418 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -46.876 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: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -594.742490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.742490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.742490 (E_RNA) where: Base-Base interactions energy: -438.508 where: short stacking energy: -177.028 Base-Backbone interact. energy: -0.044 local terms energy: -156.264908 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -22.968 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: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -575.117178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.117178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.117178 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.533 local terms energy: -149.356162 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -20.922 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: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -554.338131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.338131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.338131 (E_RNA) where: Base-Base interactions energy: -416.001 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.021 local terms energy: -138.315475 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -42.947 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: 134 Temperature: 1.200000 Total energy: -434.472646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.472646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.472646 (E_RNA) where: Base-Base interactions energy: -305.370 where: short stacking energy: -130.067 Base-Backbone interact. energy: -0.053 local terms energy: -129.049602 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -339.691131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.691131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.691131 (E_RNA) where: Base-Base interactions energy: -225.717 where: short stacking energy: -104.501 Base-Backbone interact. energy: -0.340 local terms energy: -113.633654 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -18.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -194.647973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.647973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.647973 (E_RNA) where: Base-Base interactions energy: -108.319 where: short stacking energy: -69.095 Base-Backbone interact. energy: -1.458 local terms energy: -84.870293 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -12.937 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: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -210.562771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.562771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.562771 (E_RNA) where: Base-Base interactions energy: -123.157 where: short stacking energy: -72.610 Base-Backbone interact. energy: 0.021 local terms energy: -87.426653 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -10.294 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: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -608.785635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.785635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785635 (E_RNA) where: Base-Base interactions energy: -441.638 where: short stacking energy: -176.659 Base-Backbone interact. energy: -0.043 local terms energy: -167.104822 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -595.032424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.032424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.032424 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.001 local terms energy: -165.123718 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -26.254 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: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -591.147424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.147424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.147424 (E_RNA) where: Base-Base interactions energy: -437.906 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.001 local terms energy: -153.240717 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -587.439550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.439550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.439550 (E_RNA) where: Base-Base interactions energy: -438.692 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.488 local terms energy: -148.807415 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -575.675979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.675979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.675979 (E_RNA) where: Base-Base interactions energy: -430.193 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.002 local terms energy: -145.481086 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -44.911 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: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -557.209786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.209786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.209786 (E_RNA) where: Base-Base interactions energy: -416.391 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.043 local terms energy: -140.775771 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -454.777011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.777011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.777011 (E_RNA) where: Base-Base interactions energy: -334.750 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.531 local terms energy: -119.495616 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -35.385 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: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -362.205473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.205473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.205473 (E_RNA) where: Base-Base interactions energy: -237.069 where: short stacking energy: -107.660 Base-Backbone interact. energy: -0.391 local terms energy: -124.745566 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -163.034649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.034649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.034649 (E_RNA) where: Base-Base interactions energy: -74.963 where: short stacking energy: -52.232 Base-Backbone interact. energy: -0.373 local terms energy: -87.698709 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -11.071 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: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -201.365387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.365387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.365387 (E_RNA) where: Base-Base interactions energy: -108.840 where: short stacking energy: -60.231 Base-Backbone interact. energy: -1.309 local terms energy: -91.215747 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -7.409 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: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -605.639273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.639273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.639273 (E_RNA) where: Base-Base interactions energy: -451.103 where: short stacking energy: -181.875 Base-Backbone interact. energy: -0.001 local terms energy: -154.535159 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -47.957 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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -595.511541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.511541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.511541 (E_RNA) where: Base-Base interactions energy: -445.491 where: short stacking energy: -175.460 Base-Backbone interact. energy: -0.239 local terms energy: -149.781236 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -24.159 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: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -585.473487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.473487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.473487 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.017 local terms energy: -156.708201 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -19.623 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: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -588.714338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.714338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.714338 (E_RNA) where: Base-Base interactions energy: -432.480 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.003 local terms energy: -156.231394 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -564.471579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.471579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.471579 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.164 local terms energy: -142.517306 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -45.353 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: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -557.406547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.406547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.406547 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.039 local terms energy: -144.792536 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -432.368980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.368980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.368980 (E_RNA) where: Base-Base interactions energy: -303.406 where: short stacking energy: -125.539 Base-Backbone interact. energy: -0.496 local terms energy: -128.466810 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -352.328551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.328551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.328551 (E_RNA) where: Base-Base interactions energy: -233.239 where: short stacking energy: -107.014 Base-Backbone interact. energy: 1.089 local terms energy: -120.178304 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -22.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -226.653019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.653019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.653019 (E_RNA) where: Base-Base interactions energy: -128.045 where: short stacking energy: -77.761 Base-Backbone interact. energy: 0.020 local terms energy: -98.628061 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -148.416776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.416776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.416776 (E_RNA) where: Base-Base interactions energy: -75.062 where: short stacking energy: -56.149 Base-Backbone interact. energy: -1.184 local terms energy: -72.170875 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -2.847 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: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -617.054606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.054606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.054606 (E_RNA) where: Base-Base interactions energy: -449.550 where: short stacking energy: -178.880 Base-Backbone interact. energy: -0.291 local terms energy: -167.213438 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -598.064358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.064358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.064358 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -180.028 Base-Backbone interact. energy: -0.596 local terms energy: -158.618517 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -51.358 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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -594.839871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.839871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.839871 (E_RNA) where: Base-Base interactions energy: -441.255 where: short stacking energy: -177.286 Base-Backbone interact. energy: -0.048 local terms energy: -154.299946 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -586.652319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.652319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.652319 (E_RNA) where: Base-Base interactions energy: -435.217 where: short stacking energy: -175.510 Base-Backbone interact. energy: -0.001 local terms energy: -151.434450 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -49.138 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: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -556.759847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.759847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.759847 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.179 local terms energy: -134.392391 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -20.441 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: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -563.071515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.071515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.071515 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.024 local terms energy: -143.824057 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -436.572466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.572466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.572466 (E_RNA) where: Base-Base interactions energy: -307.868 where: short stacking energy: -126.068 Base-Backbone interact. energy: -0.093 local terms energy: -128.610583 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -36.671 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: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -363.138701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.138701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.138701 (E_RNA) where: Base-Base interactions energy: -249.970 where: short stacking energy: -111.933 Base-Backbone interact. energy: 1.069 local terms energy: -114.237113 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -23.241 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: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -217.952673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.952673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.952673 (E_RNA) where: Base-Base interactions energy: -115.972 where: short stacking energy: -61.679 Base-Backbone interact. energy: -1.130 local terms energy: -100.850865 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -8.675 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: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -158.369155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.369155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.369155 (E_RNA) where: Base-Base interactions energy: -77.235 where: short stacking energy: -45.285 Base-Backbone interact. energy: 2.250 local terms energy: -84.542189 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: 2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -599.091480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.091480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.091480 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -172.200 Base-Backbone interact. energy: -0.007 local terms energy: -161.962802 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -25.975 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: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -589.225165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.225165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.225165 (E_RNA) where: Base-Base interactions energy: -437.249 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.019 local terms energy: -152.330302 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -596.920005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.920005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.920005 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.355 local terms energy: -160.333978 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -25.350 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -581.345106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.345106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.345106 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.000 local terms energy: -155.915888 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -24.958 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: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -581.914548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.914548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.914548 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -173.733 Base-Backbone interact. energy: -0.001 local terms energy: -149.297136 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.012 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: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -549.275152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.275152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.275152 (E_RNA) where: Base-Base interactions energy: -405.943 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.290 local terms energy: -143.041655 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -42.291 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: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -420.161832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.161832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.161832 (E_RNA) where: Base-Base interactions energy: -298.975 where: short stacking energy: -118.635 Base-Backbone interact. energy: -0.240 local terms energy: -120.947417 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -29.799 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: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -413.738060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.738060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.738060 (E_RNA) where: Base-Base interactions energy: -307.563 where: short stacking energy: -126.781 Base-Backbone interact. energy: -0.140 local terms energy: -106.034226 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -13.120 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: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -207.061240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.061240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.061240 (E_RNA) where: Base-Base interactions energy: -112.546 where: short stacking energy: -66.005 Base-Backbone interact. energy: 0.988 local terms energy: -95.502801 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -12.679 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: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -141.886292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.886292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.886292 (E_RNA) where: Base-Base interactions energy: -60.581 where: short stacking energy: -51.967 Base-Backbone interact. energy: 1.089 local terms energy: -84.680858 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -604.273908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.273908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.273908 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -177.443 Base-Backbone interact. energy: -0.002 local terms energy: -164.600442 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.979 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: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -603.362997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.362997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.362997 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.286 local terms energy: -163.235812 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -21.691 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: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -587.715644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.715644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715644 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.226 local terms energy: -165.757155 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -585.959839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.959839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959839 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.000 local terms energy: -157.779874 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -576.394990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.394990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.394990 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.002 local terms energy: -151.934848 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -550.345708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.345708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.345708 (E_RNA) where: Base-Base interactions energy: -400.248 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.725 local terms energy: -151.140576 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -469.091176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.091176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.091176 (E_RNA) where: Base-Base interactions energy: -346.061 where: short stacking energy: -128.947 Base-Backbone interact. energy: 0.261 local terms energy: -123.291093 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -28.109 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -422.040361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.040361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.040361 (E_RNA) where: Base-Base interactions energy: -303.523 where: short stacking energy: -132.748 Base-Backbone interact. energy: -0.248 local terms energy: -118.269735 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -28.372 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -197.778587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.778587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.778587 (E_RNA) where: Base-Base interactions energy: -113.053 where: short stacking energy: -51.686 Base-Backbone interact. energy: -1.035 local terms energy: -83.690706 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -1.438 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: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -167.910185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.910185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.910185 (E_RNA) where: Base-Base interactions energy: -99.362 where: short stacking energy: -62.255 Base-Backbone interact. energy: 1.927 local terms energy: -70.474618 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: 1.860 tors. eta vs tors. theta energy: 1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -608.379656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.379656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.379656 (E_RNA) where: Base-Base interactions energy: -449.142 where: short stacking energy: -181.780 Base-Backbone interact. energy: -0.001 local terms energy: -159.797931 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.810 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: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -597.571847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.571847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.571847 (E_RNA) where: Base-Base interactions energy: -441.743 where: short stacking energy: -173.195 Base-Backbone interact. energy: -0.001 local terms energy: -155.828477 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.447 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: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -592.522806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.522806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.522806 (E_RNA) where: Base-Base interactions energy: -436.270 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.042 local terms energy: -156.210374 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -585.112291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.112291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.112291 (E_RNA) where: Base-Base interactions energy: -428.548 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.214 local terms energy: -156.350480 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -566.370365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.370365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.370365 (E_RNA) where: Base-Base interactions energy: -413.533 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.044 local terms energy: -152.792932 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -48.469 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: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -555.564449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.564449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.564449 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.339 local terms energy: -141.749065 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -431.485103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.485103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.485103 (E_RNA) where: Base-Base interactions energy: -298.827 where: short stacking energy: -127.833 Base-Backbone interact. energy: -0.175 local terms energy: -132.483572 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -509.490946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.490946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.490946 (E_RNA) where: Base-Base interactions energy: -375.744 where: short stacking energy: -140.304 Base-Backbone interact. energy: 1.575 local terms energy: -135.321857 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -38.723 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: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -196.887692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.887692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.887692 (E_RNA) where: Base-Base interactions energy: -105.938 where: short stacking energy: -58.125 Base-Backbone interact. energy: -0.143 local terms energy: -90.807371 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -135.631832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.631832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.631832 (E_RNA) where: Base-Base interactions energy: -53.114 where: short stacking energy: -34.162 Base-Backbone interact. energy: 1.823 local terms energy: -84.340961 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: 4.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -610.145171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.145171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.145171 (E_RNA) where: Base-Base interactions energy: -447.252 where: short stacking energy: -175.414 Base-Backbone interact. energy: -0.000 local terms energy: -163.254968 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -605.616906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.616906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.616906 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.129 local terms energy: -164.227528 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -590.564753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.564753 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.190 local terms energy: -161.552282 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -25.288 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: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -576.963793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.963793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.963793 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.003 local terms energy: -147.408153 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -564.505797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.505797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.505797 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.007 local terms energy: -146.823981 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -568.562003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.562003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.562003 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.108 local terms energy: -154.496891 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -447.257405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.257405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.257405 (E_RNA) where: Base-Base interactions energy: -314.766 where: short stacking energy: -133.677 Base-Backbone interact. energy: -0.479 local terms energy: -132.012708 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -33.240 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: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -503.995691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.995691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.995691 (E_RNA) where: Base-Base interactions energy: -380.702 where: short stacking energy: -147.826 Base-Backbone interact. energy: -0.117 local terms energy: -123.177088 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -37.853 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: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -170.353475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.353475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.353475 (E_RNA) where: Base-Base interactions energy: -91.065 where: short stacking energy: -43.864 Base-Backbone interact. energy: -1.277 local terms energy: -78.011411 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -15.335 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -146.793084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.793084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.793084 (E_RNA) where: Base-Base interactions energy: -50.883 where: short stacking energy: -42.459 Base-Backbone interact. energy: -0.367 local terms energy: -95.543019 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -608.942904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.942904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.942904 (E_RNA) where: Base-Base interactions energy: -449.562 where: short stacking energy: -181.587 Base-Backbone interact. energy: -0.215 local terms energy: -161.532816 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -605.183334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.183334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.183334 (E_RNA) where: Base-Base interactions energy: -438.766 where: short stacking energy: -179.136 Base-Backbone interact. energy: -1.593 local terms energy: -164.907628 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -587.906545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.906545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.906545 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.158 local terms energy: -149.467461 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -575.823604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.823604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.823604 (E_RNA) where: Base-Base interactions energy: -423.368 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.623 local terms energy: -151.832731 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -23.289 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: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -579.450421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450421 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.219 local terms energy: -150.962804 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -562.585481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.585481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.585481 (E_RNA) where: Base-Base interactions energy: -420.321 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.126 local terms energy: -142.634885 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -537.749567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.749567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.749567 (E_RNA) where: Base-Base interactions energy: -394.037 where: short stacking energy: -155.720 Base-Backbone interact. energy: -1.518 local terms energy: -142.487533 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -430.516883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.516883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.516883 (E_RNA) where: Base-Base interactions energy: -300.837 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.323 local terms energy: -129.357076 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -28.949 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: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -150.281310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.281310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.281310 (E_RNA) where: Base-Base interactions energy: -61.555 where: short stacking energy: -48.053 Base-Backbone interact. energy: 0.110 local terms energy: -88.836079 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -2.666 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: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -167.997745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.997745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.997745 (E_RNA) where: Base-Base interactions energy: -81.993 where: short stacking energy: -44.703 Base-Backbone interact. energy: 1.435 local terms energy: -87.439982 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -610.886992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.886992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.886992 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -176.313 Base-Backbone interact. energy: -0.711 local terms energy: -171.923335 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -594.842663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.842663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.842663 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.007 local terms energy: -167.335905 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -29.449 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: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -591.807477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.807477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.807477 (E_RNA) where: Base-Base interactions energy: -439.998 where: short stacking energy: -174.596 Base-Backbone interact. energy: -0.289 local terms energy: -151.520065 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -46.619 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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -582.643162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.643162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.643162 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.236 local terms energy: -158.997966 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -594.811541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.811541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.811541 (E_RNA) where: Base-Base interactions energy: -437.182 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.001 local terms energy: -157.629440 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -46.762 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: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -557.839891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.839891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.839891 (E_RNA) where: Base-Base interactions energy: -407.423 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.111 local terms energy: -150.306166 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -541.717310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.717310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.717310 (E_RNA) where: Base-Base interactions energy: -403.420 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.168 local terms energy: -138.129142 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -20.153 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: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -435.815265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.815265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.815265 (E_RNA) where: Base-Base interactions energy: -310.566 where: short stacking energy: -125.494 Base-Backbone interact. energy: -0.351 local terms energy: -124.897799 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -152.746797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.746797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.746797 (E_RNA) where: Base-Base interactions energy: -68.587 where: short stacking energy: -54.955 Base-Backbone interact. energy: -0.200 local terms energy: -83.959423 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -2.799 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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -142.388241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.388241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.388241 (E_RNA) where: Base-Base interactions energy: -59.146 where: short stacking energy: -52.122 Base-Backbone interact. energy: -0.525 local terms energy: -82.716256 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -3.877 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: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -601.193358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.193358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.193358 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -172.416 Base-Backbone interact. energy: -0.297 local terms energy: -159.628982 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -602.980909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.980909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.980909 (E_RNA) where: Base-Base interactions energy: -445.885 where: short stacking energy: -176.210 Base-Backbone interact. energy: -0.041 local terms energy: -157.054984 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -47.787 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: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -586.576614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.576614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.576614 (E_RNA) where: Base-Base interactions energy: -435.095 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.061 local terms energy: -151.420451 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -22.636 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: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -577.882327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.882327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.882327 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.580 local terms energy: -144.205475 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -23.871 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: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -556.540234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.540234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.540234 (E_RNA) where: Base-Base interactions energy: -418.514 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.043 local terms energy: -139.603545 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -566.293298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.293298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.293298 (E_RNA) where: Base-Base interactions energy: -419.775 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.524 local terms energy: -145.994293 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -541.633654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.633654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.633654 (E_RNA) where: Base-Base interactions energy: -402.509 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.105 local terms energy: -139.019771 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -17.001 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: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -433.477656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.477656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.477656 (E_RNA) where: Base-Base interactions energy: -301.170 where: short stacking energy: -126.688 Base-Backbone interact. energy: -0.199 local terms energy: -132.108607 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -31.621 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: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -150.315518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.315518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.315518 (E_RNA) where: Base-Base interactions energy: -71.753 where: short stacking energy: -44.260 Base-Backbone interact. energy: 1.701 local terms energy: -80.263283 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: 5.215 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: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -142.124160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.124160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.124160 (E_RNA) where: Base-Base interactions energy: -52.144 where: short stacking energy: -43.823 Base-Backbone interact. energy: -1.367 local terms energy: -88.612415 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: 0.336 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: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -607.577082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.577082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.577082 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -172.979 Base-Backbone interact. energy: -0.001 local terms energy: -162.835786 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -600.319600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.319600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.319600 (E_RNA) where: Base-Base interactions energy: -433.216 where: short stacking energy: -175.023 Base-Backbone interact. energy: -0.292 local terms energy: -166.811488 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -49.275 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -580.418207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.418207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.418207 (E_RNA) where: Base-Base interactions energy: -421.338 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.670 local terms energy: -158.410664 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -44.752 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: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -555.355318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.355318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.355318 (E_RNA) where: Base-Base interactions energy: -399.686 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.108 local terms energy: -155.560877 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -40.871 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: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -584.036291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.036291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.036291 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -167.433 Base-Backbone interact. energy: 2.424 local terms energy: -159.665449 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.894 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: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -560.188312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.188312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.188312 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -161.128 Base-Backbone interact. energy: 0.376 local terms energy: -150.007713 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -551.274710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.274710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.274710 (E_RNA) where: Base-Base interactions energy: -405.233 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.232 local terms energy: -145.809787 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -422.856676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.856676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.856676 (E_RNA) where: Base-Base interactions energy: -295.580 where: short stacking energy: -120.418 Base-Backbone interact. energy: -0.089 local terms energy: -127.188492 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -138.456855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.456855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.456855 (E_RNA) where: Base-Base interactions energy: -40.848 where: short stacking energy: -33.752 Base-Backbone interact. energy: -0.593 local terms energy: -97.322698 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -138.569964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.569964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.569964 (E_RNA) where: Base-Base interactions energy: -57.983 where: short stacking energy: -46.840 Base-Backbone interact. energy: 1.548 local terms energy: -82.134625 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -2.791 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: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -606.888227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.888227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.888227 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -176.081 Base-Backbone interact. energy: -0.084 local terms energy: -170.298553 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -50.925 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: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -604.922301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.922301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.922301 (E_RNA) where: Base-Base interactions energy: -442.806 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.000 local terms energy: -162.115655 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.206 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: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -589.319607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.319607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.319607 (E_RNA) where: Base-Base interactions energy: -427.517 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.053 local terms energy: -161.872164 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -574.811853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.811853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.811853 (E_RNA) where: Base-Base interactions energy: -416.998 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.815 local terms energy: -156.999186 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -44.571 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: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -565.732262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.732262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.732262 (E_RNA) where: Base-Base interactions energy: -414.213 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.633 local terms energy: -150.886481 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.956 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -570.847172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.847172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.847172 (E_RNA) where: Base-Base interactions energy: -422.428 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.025 local terms energy: -148.394310 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -49.029 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: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -569.353199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.353199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.353199 (E_RNA) where: Base-Base interactions energy: -422.671 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.413 local terms energy: -149.074228 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -16.248 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: 2.806 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -427.904062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.904062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.904062 (E_RNA) where: Base-Base interactions energy: -299.393 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.402 local terms energy: -128.108350 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -34.495 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: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -177.992709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.992709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.992709 (E_RNA) where: Base-Base interactions energy: -90.609 where: short stacking energy: -59.343 Base-Backbone interact. energy: -1.458 local terms energy: -85.925938 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -8.924 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: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -160.445282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.445282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.445282 (E_RNA) where: Base-Base interactions energy: -77.024 where: short stacking energy: -43.640 Base-Backbone interact. energy: -0.237 local terms energy: -83.184758 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -602.556303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.556303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.556303 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.042 local terms energy: -162.687582 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -45.433 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: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -600.670673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.670673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.670673 (E_RNA) where: Base-Base interactions energy: -438.069 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.309 local terms energy: -162.292602 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -590.963703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.963703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.963703 (E_RNA) where: Base-Base interactions energy: -434.337 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.004 local terms energy: -156.622547 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -48.750 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: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -578.694930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.694930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.694930 (E_RNA) where: Base-Base interactions energy: -430.706 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.394 local terms energy: -147.594431 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -47.795 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: 147 Temperature: 1.100000 Total energy: -574.150872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.150872 (E_RNA) where: Base-Base interactions energy: -420.662 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.302 local terms energy: -153.186945 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -50.003 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: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -571.239597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.239597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239597 (E_RNA) where: Base-Base interactions energy: -414.397 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.004 local terms energy: -157.372239 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -26.444 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: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -559.962149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.962149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.962149 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.017 local terms energy: -145.339652 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -40.240 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: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -452.556998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.556998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.556998 (E_RNA) where: Base-Base interactions energy: -318.139 where: short stacking energy: -125.099 Base-Backbone interact. energy: -0.428 local terms energy: -133.989673 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -33.808 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: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -185.466470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.466470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.466470 (E_RNA) where: Base-Base interactions energy: -96.286 where: short stacking energy: -42.996 Base-Backbone interact. energy: -0.954 local terms energy: -88.226790 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -1.101 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: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -153.325054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.325054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.325054 (E_RNA) where: Base-Base interactions energy: -71.072 where: short stacking energy: -46.585 Base-Backbone interact. energy: 0.321 local terms energy: -82.994572 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: 5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -612.728898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.728898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.728898 (E_RNA) where: Base-Base interactions energy: -449.688 where: short stacking energy: -183.834 Base-Backbone interact. energy: -0.000 local terms energy: -163.040361 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -594.549927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.549927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.549927 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.470 local terms energy: -162.415215 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -23.824 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: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -584.997376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.997376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.997376 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.160 local terms energy: -154.878518 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -26.167 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: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -586.485809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.485809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.485809 (E_RNA) where: Base-Base interactions energy: -426.255 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.001 local terms energy: -160.229618 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -48.528 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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -580.649623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.649623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.649623 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -171.704 Base-Backbone interact. energy: -0.599 local terms energy: -151.105195 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -586.636210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.636210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.636210 (E_RNA) where: Base-Base interactions energy: -431.359 where: short stacking energy: -173.232 Base-Backbone interact. energy: -0.003 local terms energy: -155.274502 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -47.414 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: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -559.905635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.905635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.905635 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.121 local terms energy: -153.295019 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -466.896778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.896778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.896778 (E_RNA) where: Base-Base interactions energy: -335.443 where: short stacking energy: -141.774 Base-Backbone interact. energy: -0.100 local terms energy: -131.353589 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -39.250 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: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -201.342390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.342390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.342390 (E_RNA) where: Base-Base interactions energy: -124.239 where: short stacking energy: -62.280 Base-Backbone interact. energy: 1.582 local terms energy: -78.685191 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -1.889 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: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -142.620679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.620679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.620679 (E_RNA) where: Base-Base interactions energy: -46.351 where: short stacking energy: -39.634 Base-Backbone interact. energy: -1.832 local terms energy: -95.136230 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: 2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -603.315600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.315600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.315600 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -171.244 Base-Backbone interact. energy: 0.688 local terms energy: -170.060400 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -25.636 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: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -598.792726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.792726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.792726 (E_RNA) where: Base-Base interactions energy: -435.452 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.000 local terms energy: -164.613277 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -47.450 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: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -586.081438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.081438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.081438 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -167.874 Base-Backbone interact. energy: -0.243 local terms energy: -158.311949 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -47.325 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: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -572.097162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.097162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.097162 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.016 local terms energy: -152.709551 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -576.507828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.507828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.507828 (E_RNA) where: Base-Base interactions energy: -422.283 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.621 local terms energy: -153.603618 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -566.725978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.725978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.725978 (E_RNA) where: Base-Base interactions energy: -417.600 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.826 local terms energy: -148.574229 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -23.880 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: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -560.842633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.842633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.842633 (E_RNA) where: Base-Base interactions energy: -416.862 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.139 local terms energy: -143.841510 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -45.468 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: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -445.089424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.089424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.089424 (E_RNA) where: Base-Base interactions energy: -318.060 where: short stacking energy: -128.649 Base-Backbone interact. energy: -0.675 local terms energy: -126.354598 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -30.679 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: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -173.384218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.384218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.384218 (E_RNA) where: Base-Base interactions energy: -88.508 where: short stacking energy: -44.189 Base-Backbone interact. energy: 1.285 local terms energy: -86.160996 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: 0.591 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: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -136.626789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.626789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.626789 (E_RNA) where: Base-Base interactions energy: -55.904 where: short stacking energy: -50.159 Base-Backbone interact. energy: -0.326 local terms energy: -82.532142 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: 0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -605.689890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.689890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.689890 (E_RNA) where: Base-Base interactions energy: -445.323 where: short stacking energy: -178.794 Base-Backbone interact. energy: -0.003 local terms energy: -160.363668 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -602.783211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.783211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.783211 (E_RNA) where: Base-Base interactions energy: -433.732 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.998 local terms energy: -168.455550 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -25.062 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: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -586.292748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.292748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.292748 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.016 local terms energy: -151.784541 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -24.599 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: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -576.149632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.149632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.149632 (E_RNA) where: Base-Base interactions energy: -421.503 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.048 local terms energy: -154.598387 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -22.477 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: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -569.722182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.722182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.722182 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.196 local terms energy: -154.719732 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -562.930451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.930451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930451 (E_RNA) where: Base-Base interactions energy: -407.629 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.046 local terms energy: -155.255708 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -558.102602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.102602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.102602 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.917 local terms energy: -149.756539 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -49.472 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: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -427.110843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.110843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.110843 (E_RNA) where: Base-Base interactions energy: -303.987 where: short stacking energy: -123.094 Base-Backbone interact. energy: -0.936 local terms energy: -122.187271 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -30.879 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: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -151.777048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.777048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.777048 (E_RNA) where: Base-Base interactions energy: -74.344 where: short stacking energy: -48.764 Base-Backbone interact. energy: 0.667 local terms energy: -78.837243 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: 4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -131.875175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.875175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.875175 (E_RNA) where: Base-Base interactions energy: -41.395 where: short stacking energy: -30.742 Base-Backbone interact. energy: -0.263 local terms energy: -90.217585 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -617.044908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.044908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.044908 (E_RNA) where: Base-Base interactions energy: -439.801 where: short stacking energy: -176.926 Base-Backbone interact. energy: -0.001 local terms energy: -177.242867 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -27.672 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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -599.042214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.042214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.042214 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.345 local terms energy: -164.264692 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -580.199615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.199615 (E_RNA) where: Base-Base interactions energy: -432.419 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.533 local terms energy: -147.247783 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -46.757 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: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -577.919555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.919555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.919555 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.001 local terms energy: -152.731408 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -571.780937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.780937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.780937 (E_RNA) where: Base-Base interactions energy: -418.330 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.355 local terms energy: -153.207904 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -18.571 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: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -571.058162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.058162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.058162 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.025 local terms energy: -145.531951 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -25.791 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: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -572.030769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.030769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.030769 (E_RNA) where: Base-Base interactions energy: -414.703 where: short stacking energy: -159.165 Base-Backbone interact. energy: 0.366 local terms energy: -157.694474 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -26.954 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: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -420.134518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.134518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.134518 (E_RNA) where: Base-Base interactions energy: -311.624 where: short stacking energy: -126.985 Base-Backbone interact. energy: -0.111 local terms energy: -109.201790 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -134.949337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.949337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.949337 (E_RNA) where: Base-Base interactions energy: -54.334 where: short stacking energy: -47.539 Base-Backbone interact. energy: -0.625 local terms energy: -79.990158 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: 3.837 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: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -129.445430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.445430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.445430 (E_RNA) where: Base-Base interactions energy: -55.819 where: short stacking energy: -53.891 Base-Backbone interact. energy: -0.630 local terms energy: -72.996085 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -612.147542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.147542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.147542 (E_RNA) where: Base-Base interactions energy: -445.404 where: short stacking energy: -180.898 Base-Backbone interact. energy: -0.211 local terms energy: -166.532368 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -595.731612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.731612 (E_RNA) where: Base-Base interactions energy: -438.008 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.323 local terms energy: -157.400953 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.894 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: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -590.184119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.184119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.184119 (E_RNA) where: Base-Base interactions energy: -434.339 where: short stacking energy: -175.959 Base-Backbone interact. energy: -0.561 local terms energy: -155.284739 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -47.052 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: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -592.513306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.513306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513306 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -177.695 Base-Backbone interact. energy: -0.289 local terms energy: -153.691673 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -566.670856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.670856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.670856 (E_RNA) where: Base-Base interactions energy: -411.235 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.000 local terms energy: -155.435241 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -24.226 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -548.384122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.384122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.384122 (E_RNA) where: Base-Base interactions energy: -410.603 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.091 local terms energy: -137.690183 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -42.787 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -554.805116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.805116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.805116 (E_RNA) where: Base-Base interactions energy: -406.837 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.290 local terms energy: -147.677879 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -21.068 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: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -425.984458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.984458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.984458 (E_RNA) where: Base-Base interactions energy: -303.443 where: short stacking energy: -135.537 Base-Backbone interact. energy: -0.288 local terms energy: -122.252683 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -155.709053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.709053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.709053 (E_RNA) where: Base-Base interactions energy: -65.343 where: short stacking energy: -47.399 Base-Backbone interact. energy: 1.000 local terms energy: -91.815478 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -15.993 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: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -139.076110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.076110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.076110 (E_RNA) where: Base-Base interactions energy: -54.684 where: short stacking energy: -43.041 Base-Backbone interact. energy: -0.101 local terms energy: -84.477159 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -613.924992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.924992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.924992 (E_RNA) where: Base-Base interactions energy: -441.930 where: short stacking energy: -175.714 Base-Backbone interact. energy: -0.211 local terms energy: -171.784022 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -48.069 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: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -588.610794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.610794 (E_RNA) where: Base-Base interactions energy: -427.654 where: short stacking energy: -165.595 Base-Backbone interact. energy: 0.556 local terms energy: -161.512961 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -588.668099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.668099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.668099 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.002 local terms energy: -157.793337 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.822 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -594.266800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.266800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.266800 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -179.484 Base-Backbone interact. energy: -0.000 local terms energy: -156.401060 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.777 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -569.410339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.410339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.410339 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.000 local terms energy: -150.618069 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -22.266 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -548.192895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.192895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.192895 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.463 local terms energy: -135.572882 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.278 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: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -554.523695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.523695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.523695 (E_RNA) where: Base-Base interactions energy: -426.271 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.008 local terms energy: -130.895069 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -21.571 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: 2.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -429.072595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.072595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.072595 (E_RNA) where: Base-Base interactions energy: -299.495 where: short stacking energy: -125.467 Base-Backbone interact. energy: -0.182 local terms energy: -129.396134 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -33.279 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: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -171.694132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.694132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.694132 (E_RNA) where: Base-Base interactions energy: -77.360 where: short stacking energy: -49.339 Base-Backbone interact. energy: -0.968 local terms energy: -93.366469 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -0.894 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: 153 Temperature: 1.350000 Total energy: -134.212891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.212891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.212891 (E_RNA) where: Base-Base interactions energy: -63.108 where: short stacking energy: -45.337 Base-Backbone interact. energy: -0.853 local terms energy: -70.252110 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: 8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -614.960532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.960532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.960532 (E_RNA) where: Base-Base interactions energy: -450.843 where: short stacking energy: -177.694 Base-Backbone interact. energy: -0.440 local terms energy: -163.677629 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -598.929434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.929434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.929434 (E_RNA) where: Base-Base interactions energy: -436.534 where: short stacking energy: -176.340 Base-Backbone interact. energy: -0.000 local terms energy: -162.395323 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -24.840 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: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -595.059850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.059850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.059850 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -179.218 Base-Backbone interact. energy: -0.001 local terms energy: -157.846277 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -19.088 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: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -590.008853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.008853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008853 (E_RNA) where: Base-Base interactions energy: -420.985 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.294 local terms energy: -168.729882 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -575.621705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.621705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.621705 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.312 local terms energy: -153.627846 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -45.468 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: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -565.371764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.371764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.371764 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -162.403 Base-Backbone interact. energy: -1.328 local terms energy: -145.770983 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -535.565063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.565063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.565063 (E_RNA) where: Base-Base interactions energy: -409.400 where: short stacking energy: -158.899 Base-Backbone interact. energy: 2.235 local terms energy: -128.400003 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -439.570919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.570919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.570919 (E_RNA) where: Base-Base interactions energy: -318.447 where: short stacking energy: -130.629 Base-Backbone interact. energy: -0.420 local terms energy: -120.704732 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -138.847512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.847512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.847512 (E_RNA) where: Base-Base interactions energy: -60.027 where: short stacking energy: -50.214 Base-Backbone interact. energy: -0.193 local terms energy: -78.930323 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: 3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -139.813518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.813518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.813518 (E_RNA) where: Base-Base interactions energy: -47.037 where: short stacking energy: -34.047 Base-Backbone interact. energy: -0.974 local terms energy: -91.802671 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -3.440 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: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -610.114210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.114210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.114210 (E_RNA) where: Base-Base interactions energy: -444.630 where: short stacking energy: -177.580 Base-Backbone interact. energy: -0.876 local terms energy: -164.608349 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -24.214 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: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -593.255166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.255166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.255166 (E_RNA) where: Base-Base interactions energy: -433.606 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.001 local terms energy: -159.648760 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -24.643 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: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -589.975652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.975652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.975652 (E_RNA) where: Base-Base interactions energy: -439.089 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.001 local terms energy: -152.331994 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -582.159061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.159061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.159061 (E_RNA) where: Base-Base interactions energy: -421.162 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.125 local terms energy: -160.872890 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -50.340 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: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -568.610864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.610864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.610864 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.214 local terms energy: -139.506051 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -45.525 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: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -546.233312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.233312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.233312 (E_RNA) where: Base-Base interactions energy: -405.011 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.014 local terms energy: -141.209187 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.382 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: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -556.780488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.780488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.780488 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -159.023 Base-Backbone interact. energy: -1.034 local terms energy: -149.313437 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -435.772321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.772321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.772321 (E_RNA) where: Base-Base interactions energy: -307.956 where: short stacking energy: -127.940 Base-Backbone interact. energy: -0.627 local terms energy: -127.189572 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -34.415 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: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -152.028660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.028660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.028660 (E_RNA) where: Base-Base interactions energy: -63.482 where: short stacking energy: -41.676 Base-Backbone interact. energy: -0.777 local terms energy: -87.997788 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -5.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -180.563739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.563739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.563739 (E_RNA) where: Base-Base interactions energy: -101.097 where: short stacking energy: -60.743 Base-Backbone interact. energy: -0.308 local terms energy: -79.158575 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -8.902 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: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -605.738976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.738976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.738976 (E_RNA) where: Base-Base interactions energy: -447.969 where: short stacking energy: -180.658 Base-Backbone interact. energy: -0.007 local terms energy: -157.762253 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -49.008 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: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -606.901213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.901213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.901213 (E_RNA) where: Base-Base interactions energy: -448.818 where: short stacking energy: -179.094 Base-Backbone interact. energy: -0.001 local terms energy: -159.151483 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.289 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: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -597.356693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.356693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.356693 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.512 local terms energy: -153.942941 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -593.743597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.743597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.743597 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -175.338 Base-Backbone interact. energy: -0.394 local terms energy: -155.553280 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -48.266 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -557.127767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.127767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.127767 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -159.998 Base-Backbone interact. energy: -1.143 local terms energy: -138.034171 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -565.827674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.827674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.827674 (E_RNA) where: Base-Base interactions energy: -426.982 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.123 local terms energy: -138.723391 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -15.530 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -546.813172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.813172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.813172 (E_RNA) where: Base-Base interactions energy: -403.122 where: short stacking energy: -155.889 Base-Backbone interact. energy: 1.770 local terms energy: -145.460739 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -42.918 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: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -458.953525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.953525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.953525 (E_RNA) where: Base-Base interactions energy: -334.962 where: short stacking energy: -133.568 Base-Backbone interact. energy: -0.462 local terms energy: -123.529282 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -31.059 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: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -196.121970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.121970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.121970 (E_RNA) where: Base-Base interactions energy: -107.804 where: short stacking energy: -62.351 Base-Backbone interact. energy: 0.852 local terms energy: -89.170407 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -2.574 tors. eta vs tors. theta energy: -14.535 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: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -160.956728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.956728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.956728 (E_RNA) where: Base-Base interactions energy: -66.513 where: short stacking energy: -50.854 Base-Backbone interact. energy: -0.473 local terms energy: -93.971252 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -4.905 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: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -614.756298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.756298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.756298 (E_RNA) where: Base-Base interactions energy: -443.657 where: short stacking energy: -180.395 Base-Backbone interact. energy: -0.593 local terms energy: -170.506628 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -596.931096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.931096 (E_RNA) where: Base-Base interactions energy: -437.023 where: short stacking energy: -175.339 Base-Backbone interact. energy: -0.092 local terms energy: -159.816169 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -586.564840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.564840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.564840 (E_RNA) where: Base-Base interactions energy: -433.503 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.034 local terms energy: -153.028179 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.503 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: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -575.069592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.069592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.069592 (E_RNA) where: Base-Base interactions energy: -430.864 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.003 local terms energy: -144.202854 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -17.417 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -559.745073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.745073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.745073 (E_RNA) where: Base-Base interactions energy: -415.617 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.482 local terms energy: -143.646645 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -23.520 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -553.981730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.981730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.981730 (E_RNA) where: Base-Base interactions energy: -403.830 where: short stacking energy: -161.852 Base-Backbone interact. energy: 1.458 local terms energy: -151.610118 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -45.212 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: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -575.770639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.770639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.770639 (E_RNA) where: Base-Base interactions energy: -427.467 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.002 local terms energy: -148.301609 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -45.631 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -469.979374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.979374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.979374 (E_RNA) where: Base-Base interactions energy: -347.809 where: short stacking energy: -127.601 Base-Backbone interact. energy: -0.109 local terms energy: -122.061678 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -34.156 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: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -181.348057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.348057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.348057 (E_RNA) where: Base-Base interactions energy: -90.918 where: short stacking energy: -57.913 Base-Backbone interact. energy: -0.611 local terms energy: -89.819066 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -143.084600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.084600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.084600 (E_RNA) where: Base-Base interactions energy: -63.390 where: short stacking energy: -37.426 Base-Backbone interact. energy: -0.153 local terms energy: -79.542214 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -604.827608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.827608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.827608 (E_RNA) where: Base-Base interactions energy: -441.827 where: short stacking energy: -176.236 Base-Backbone interact. energy: -0.003 local terms energy: -162.998106 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.806 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: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -597.617992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.617992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.617992 (E_RNA) where: Base-Base interactions energy: -437.434 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.000 local terms energy: -160.196941 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -587.992680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.992680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.992680 (E_RNA) where: Base-Base interactions energy: -434.752 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.001 local terms energy: -153.239712 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -46.650 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: 158 Temperature: 1.050000 Total energy: -587.394681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.394681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394681 (E_RNA) where: Base-Base interactions energy: -433.188 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.003 local terms energy: -154.204398 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -561.176264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.176264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.176264 (E_RNA) where: Base-Base interactions energy: -416.220 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.318 local terms energy: -144.637966 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -20.145 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: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -556.998948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.998948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.998948 (E_RNA) where: Base-Base interactions energy: -410.745 where: short stacking energy: -160.896 Base-Backbone interact. energy: 0.989 local terms energy: -147.242025 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -471.239688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.239688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.239688 (E_RNA) where: Base-Base interactions energy: -342.145 where: short stacking energy: -131.841 Base-Backbone interact. energy: -0.082 local terms energy: -129.012655 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -547.907354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.907354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.907354 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.025 local terms energy: -145.615365 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -43.511 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: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -155.790164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.790164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.790164 (E_RNA) where: Base-Base interactions energy: -69.766 where: short stacking energy: -55.431 Base-Backbone interact. energy: 0.943 local terms energy: -86.966707 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -0.672 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: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -140.628874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.628874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.628874 (E_RNA) where: Base-Base interactions energy: -72.878 where: short stacking energy: -50.559 Base-Backbone interact. energy: -0.902 local terms energy: -66.848754 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: 4.036 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: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -605.634146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.634146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.634146 (E_RNA) where: Base-Base interactions energy: -443.299 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.001 local terms energy: -162.334191 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -594.392044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.392044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.392044 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.582 local terms energy: -156.987725 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -44.531 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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -584.036765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.036765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.036765 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.305 local terms energy: -163.931190 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -46.747 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: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -590.236325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.236325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.236325 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.226 local terms energy: -156.297220 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -550.679414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.679414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.679414 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.273 local terms energy: -140.881696 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -577.023920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.023920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.023920 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.334 local terms energy: -152.974169 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -19.681 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: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -467.791933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.791933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.791933 (E_RNA) where: Base-Base interactions energy: -341.751 where: short stacking energy: -131.076 Base-Backbone interact. energy: 0.372 local terms energy: -126.412555 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -33.353 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: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -543.951281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.951281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.951281 (E_RNA) where: Base-Base interactions energy: -403.930 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.019 local terms energy: -140.001823 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -21.929 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: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -162.808786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.808786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.808786 (E_RNA) where: Base-Base interactions energy: -69.500 where: short stacking energy: -46.469 Base-Backbone interact. energy: 0.599 local terms energy: -94.822567 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -150.609222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.609222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.609222 (E_RNA) where: Base-Base interactions energy: -72.296 where: short stacking energy: -58.308 Base-Backbone interact. energy: 0.454 local terms energy: -78.766913 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: 0.412 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: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -604.847640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.847640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.847640 (E_RNA) where: Base-Base interactions energy: -442.540 where: short stacking energy: -175.850 Base-Backbone interact. energy: -0.281 local terms energy: -162.780255 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -601.972042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.972042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.972042 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -173.568 Base-Backbone interact. energy: -0.156 local terms energy: -163.625338 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -593.388291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.388291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.388291 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.445 local terms energy: -161.138717 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -17.325 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: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -592.212243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.212243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.212243 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -177.888 Base-Backbone interact. energy: -1.145 local terms energy: -161.713275 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -570.468950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.468950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.468950 (E_RNA) where: Base-Base interactions energy: -419.070 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.280 local terms energy: -151.119401 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -42.762 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: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -560.122976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.122976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.122976 (E_RNA) where: Base-Base interactions energy: -416.726 where: short stacking energy: -163.835 Base-Backbone interact. energy: 1.765 local terms energy: -145.162741 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -46.533 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -565.563846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.563846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.563846 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.016 local terms energy: -153.509799 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -23.014 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: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -486.149033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.149033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.149033 (E_RNA) where: Base-Base interactions energy: -359.282 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.025 local terms energy: -126.842236 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -35.938 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: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -174.189005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.189005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.189005 (E_RNA) where: Base-Base interactions energy: -83.991 where: short stacking energy: -50.067 Base-Backbone interact. energy: -0.327 local terms energy: -89.870731 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -15.234 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: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -141.273073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.273073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.273073 (E_RNA) where: Base-Base interactions energy: -62.784 where: short stacking energy: -39.579 Base-Backbone interact. energy: -0.578 local terms energy: -77.911156 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: 5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -603.323017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.323017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.323017 (E_RNA) where: Base-Base interactions energy: -444.382 where: short stacking energy: -174.518 Base-Backbone interact. energy: -0.042 local terms energy: -159.083498 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -608.555169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.555169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.555169 (E_RNA) where: Base-Base interactions energy: -447.668 where: short stacking energy: -175.884 Base-Backbone interact. energy: -0.000 local terms energy: -160.887195 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -48.678 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: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -597.499079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.499079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.499079 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -173.265 Base-Backbone interact. energy: -0.006 local terms energy: -164.259345 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -26.654 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: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -576.494521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.494521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.494521 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.423 local terms energy: -155.699125 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -45.776 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: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -597.200610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.200610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.200610 (E_RNA) where: Base-Base interactions energy: -435.699 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.279 local terms energy: -161.222465 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -46.946 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: 161 Temperature: 1.150000 Total energy: -577.220686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.220686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220686 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -162.967 Base-Backbone interact. energy: -1.533 local terms energy: -155.049577 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -50.987 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: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -540.409428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.409428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.409428 (E_RNA) where: Base-Base interactions energy: -400.470 where: short stacking energy: -152.022 Base-Backbone interact. energy: -0.023 local terms energy: -139.916977 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -45.976 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: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -491.556543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.556543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.556543 (E_RNA) where: Base-Base interactions energy: -358.731 where: short stacking energy: -138.032 Base-Backbone interact. energy: -0.030 local terms energy: -132.795076 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -42.606 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: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -185.721499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.721499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.721499 (E_RNA) where: Base-Base interactions energy: -97.799 where: short stacking energy: -43.836 Base-Backbone interact. energy: -0.603 local terms energy: -87.319051 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -3.564 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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -150.883032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.883032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.883032 (E_RNA) where: Base-Base interactions energy: -73.035 where: short stacking energy: -46.911 Base-Backbone interact. energy: -1.148 local terms energy: -76.700576 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: 5.159 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: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -599.459737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.459737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.459737 (E_RNA) where: Base-Base interactions energy: -439.986 where: short stacking energy: -180.642 Base-Backbone interact. energy: -0.002 local terms energy: -159.472248 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -25.765 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: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -594.604666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604666 (E_RNA) where: Base-Base interactions energy: -432.925 where: short stacking energy: -170.021 Base-Backbone interact. energy: -0.098 local terms energy: -161.581027 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -46.955 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: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -589.176429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.176429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176429 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.001 local terms energy: -156.964136 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -47.092 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: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -578.255194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.255194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.255194 (E_RNA) where: Base-Base interactions energy: -430.353 where: short stacking energy: -166.562 Base-Backbone interact. energy: 0.207 local terms energy: -148.108973 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -16.918 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -571.122049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.122049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.122049 (E_RNA) where: Base-Base interactions energy: -428.121 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.095 local terms energy: -142.906111 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -568.739696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739696 (E_RNA) where: Base-Base interactions energy: -417.332 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.001 local terms energy: -151.407094 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -553.222165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.222165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.222165 (E_RNA) where: Base-Base interactions energy: -408.935 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.559 local terms energy: -143.728209 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.714 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: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -523.334113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.334113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.334113 (E_RNA) where: Base-Base interactions energy: -394.664 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.263 local terms energy: -128.407915 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -43.935 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: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -219.319699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.319699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.319699 (E_RNA) where: Base-Base interactions energy: -131.393 where: short stacking energy: -68.567 Base-Backbone interact. energy: 0.671 local terms energy: -88.598306 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -4.144 tors. eta vs tors. theta energy: -7.598 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: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -134.144168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.144168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.144168 (E_RNA) where: Base-Base interactions energy: -64.168 where: short stacking energy: -39.184 Base-Backbone interact. energy: 1.911 local terms energy: -71.887391 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: 11.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -600.992641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.992641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.992641 (E_RNA) where: Base-Base interactions energy: -444.336 where: short stacking energy: -181.520 Base-Backbone interact. energy: -0.002 local terms energy: -156.654564 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -47.796 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: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -605.045518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.045518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045518 (E_RNA) where: Base-Base interactions energy: -446.049 where: short stacking energy: -175.331 Base-Backbone interact. energy: -1.060 local terms energy: -157.936183 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -23.159 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: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -595.974735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.974735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.974735 (E_RNA) where: Base-Base interactions energy: -438.572 where: short stacking energy: -177.549 Base-Backbone interact. energy: -0.002 local terms energy: -157.401327 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -578.158758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.158758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.158758 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.130 local terms energy: -151.490689 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -23.736 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: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -568.406798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.406798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.406798 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.323 local terms energy: -144.287244 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -23.146 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: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -563.592208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.592208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.592208 (E_RNA) where: Base-Base interactions energy: -410.436 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.141 local terms energy: -153.014291 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -20.602 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -537.643371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.643371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.643371 (E_RNA) where: Base-Base interactions energy: -401.878 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.325 local terms energy: -135.440689 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -19.769 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: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -526.694554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.694554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.694554 (E_RNA) where: Base-Base interactions energy: -389.388 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.049 local terms energy: -137.257157 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -40.669 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: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -199.319856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.319856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.319856 (E_RNA) where: Base-Base interactions energy: -95.944 where: short stacking energy: -60.797 Base-Backbone interact. energy: 0.539 local terms energy: -103.914984 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -144.740723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.740723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.740723 (E_RNA) where: Base-Base interactions energy: -59.193 where: short stacking energy: -57.278 Base-Backbone interact. energy: 2.421 local terms energy: -87.968725 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -611.878863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.878863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.878863 (E_RNA) where: Base-Base interactions energy: -447.573 where: short stacking energy: -179.559 Base-Backbone interact. energy: -0.001 local terms energy: -164.305103 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -26.811 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: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -594.354803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.354803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.354803 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.172 local terms energy: -161.644397 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -597.908919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.908919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.908919 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -178.150 Base-Backbone interact. energy: -0.047 local terms energy: -162.963886 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -22.181 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: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -577.831403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.831403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.831403 (E_RNA) where: Base-Base interactions energy: -425.466 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.353 local terms energy: -152.011651 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -18.302 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: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -567.113080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.113080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113080 (E_RNA) where: Base-Base interactions energy: -414.728 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.791 local terms energy: -151.594511 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -42.313 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: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -552.139129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.139129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.139129 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.021 local terms energy: -143.642243 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -536.021017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.021017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.021017 (E_RNA) where: Base-Base interactions energy: -387.109 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.002 local terms energy: -148.910110 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -536.648540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.648540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.648540 (E_RNA) where: Base-Base interactions energy: -411.818 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.004 local terms energy: -124.826241 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -44.115 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: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -182.182458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.182458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.182458 (E_RNA) where: Base-Base interactions energy: -96.199 where: short stacking energy: -55.956 Base-Backbone interact. energy: -0.977 local terms energy: -85.006041 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -8.586 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: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -184.833830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.833830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.833830 (E_RNA) where: Base-Base interactions energy: -109.530 where: short stacking energy: -54.629 Base-Backbone interact. energy: -0.382 local terms energy: -74.932378 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: 0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -609.719283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.719283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.719283 (E_RNA) where: Base-Base interactions energy: -443.718 where: short stacking energy: -174.288 Base-Backbone interact. energy: -0.663 local terms energy: -166.101925 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -600.411509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.411509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.411509 (E_RNA) where: Base-Base interactions energy: -445.275 where: short stacking energy: -181.009 Base-Backbone interact. energy: -0.396 local terms energy: -154.740314 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.441 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -583.731346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.731346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.731346 (E_RNA) where: Base-Base interactions energy: -424.929 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.000 local terms energy: -158.801632 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -46.272 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: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -586.016215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.016215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.016215 (E_RNA) where: Base-Base interactions energy: -427.504 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.004 local terms energy: -158.508316 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.210 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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -583.094557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.094557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.094557 (E_RNA) where: Base-Base interactions energy: -428.917 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.288 local terms energy: -153.889655 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -24.985 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: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -584.050863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.050863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.050863 (E_RNA) where: Base-Base interactions energy: -424.734 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.003 local terms energy: -159.541668 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -535.533203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.533203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.533203 (E_RNA) where: Base-Base interactions energy: -389.598 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.003 local terms energy: -145.932204 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.090 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -527.124142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.124142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.124142 (E_RNA) where: Base-Base interactions energy: -402.678 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.634 local terms energy: -123.812878 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -44.193 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: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -175.833707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.833707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.833707 (E_RNA) where: Base-Base interactions energy: -90.903 where: short stacking energy: -57.641 Base-Backbone interact. energy: -1.065 local terms energy: -83.866391 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: 1.977 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: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -163.889044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.889044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.889044 (E_RNA) where: Base-Base interactions energy: -73.409 where: short stacking energy: -48.959 Base-Backbone interact. energy: -0.229 local terms energy: -90.250486 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -613.438048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.438048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.438048 (E_RNA) where: Base-Base interactions energy: -446.468 where: short stacking energy: -176.163 Base-Backbone interact. energy: -0.280 local terms energy: -166.690823 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -600.858522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.858522 (E_RNA) where: Base-Base interactions energy: -438.537 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.125 local terms energy: -162.197028 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -24.340 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: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -585.804717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.804717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.804717 (E_RNA) where: Base-Base interactions energy: -436.253 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.282 local terms energy: -149.269987 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -581.963874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.963874 (E_RNA) where: Base-Base interactions energy: -435.565 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.019 local terms energy: -146.380211 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.434 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: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -575.638590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.638590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.638590 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.361 local terms energy: -151.055553 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -563.701152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.701152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.701152 (E_RNA) where: Base-Base interactions energy: -419.949 where: short stacking energy: -167.483 Base-Backbone interact. energy: 0.321 local terms energy: -144.072479 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -535.271044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.271044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.271044 (E_RNA) where: Base-Base interactions energy: -394.390 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.043 local terms energy: -140.837909 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -17.582 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: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -499.253531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.253531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.253531 (E_RNA) where: Base-Base interactions energy: -374.112 where: short stacking energy: -137.421 Base-Backbone interact. energy: 1.104 local terms energy: -126.245124 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -35.918 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: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -147.226260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.226260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.226260 (E_RNA) where: Base-Base interactions energy: -62.102 where: short stacking energy: -42.669 Base-Backbone interact. energy: -0.356 local terms energy: -84.768430 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -0.209 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: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -149.980164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.980164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.980164 (E_RNA) where: Base-Base interactions energy: -56.872 where: short stacking energy: -52.895 Base-Backbone interact. energy: -0.680 local terms energy: -92.428619 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -605.037051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.037051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.037051 (E_RNA) where: Base-Base interactions energy: -442.272 where: short stacking energy: -177.168 Base-Backbone interact. energy: -0.017 local terms energy: -162.822489 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -605.841210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.841210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.841210 (E_RNA) where: Base-Base interactions energy: -447.718 where: short stacking energy: -176.421 Base-Backbone interact. energy: -0.200 local terms energy: -157.923317 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.701 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -599.814787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.814787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.814787 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -172.175 Base-Backbone interact. energy: -0.087 local terms energy: -163.534106 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -25.529 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: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -589.672362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.672362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.672362 (E_RNA) where: Base-Base interactions energy: -434.524 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.000 local terms energy: -155.148316 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -46.687 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: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -576.719360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.719360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.719360 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.011 local terms energy: -154.982507 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -20.623 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: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -565.395210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.395210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.395210 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.003 local terms energy: -157.057151 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -536.439916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.439916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.439916 (E_RNA) where: Base-Base interactions energy: -396.169 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.059 local terms energy: -140.212331 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -501.225399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.225399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.225399 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -143.270 Base-Backbone interact. energy: 0.164 local terms energy: -125.117524 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -31.652 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: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -150.929902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.929902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.929902 (E_RNA) where: Base-Base interactions energy: -60.296 where: short stacking energy: -58.769 Base-Backbone interact. energy: 0.111 local terms energy: -90.744674 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -6.637 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: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -144.339168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.339168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.339168 (E_RNA) where: Base-Base interactions energy: -56.286 where: short stacking energy: -40.348 Base-Backbone interact. energy: -0.075 local terms energy: -87.978126 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: 0.419 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: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -602.767224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.767224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.767224 (E_RNA) where: Base-Base interactions energy: -443.674 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.290 local terms energy: -158.803432 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -49.969 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: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -610.176723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.176723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.176723 (E_RNA) where: Base-Base interactions energy: -449.973 where: short stacking energy: -178.463 Base-Backbone interact. energy: -0.404 local terms energy: -160.167775 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -26.128 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: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -581.424371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.424371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.424371 (E_RNA) where: Base-Base interactions energy: -433.186 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.034 local terms energy: -148.203925 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -47.887 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: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -585.425197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.425197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.425197 (E_RNA) where: Base-Base interactions energy: -423.070 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.003 local terms energy: -162.352804 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -21.915 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -572.423670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.423670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.423670 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.008 local terms energy: -144.227791 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -556.146498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.146498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.146498 (E_RNA) where: Base-Base interactions energy: -414.842 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.001 local terms energy: -141.303768 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -44.330 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: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -528.649287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.649287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.649287 (E_RNA) where: Base-Base interactions energy: -383.591 where: short stacking energy: -146.717 Base-Backbone interact. energy: -1.076 local terms energy: -143.982456 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -37.037 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -508.401338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.401338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.401338 (E_RNA) where: Base-Base interactions energy: -375.594 where: short stacking energy: -144.035 Base-Backbone interact. energy: -0.125 local terms energy: -132.682701 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -166.007477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.007477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.007477 (E_RNA) where: Base-Base interactions energy: -74.618 where: short stacking energy: -74.618 Base-Backbone interact. energy: 1.611 local terms energy: -93.219973 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -123.960291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.960291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.960291 (E_RNA) where: Base-Base interactions energy: -40.223 where: short stacking energy: -30.909 Base-Backbone interact. energy: -0.378 local terms energy: -84.812097 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: 2.385 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: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -603.706134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.706134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706134 (E_RNA) where: Base-Base interactions energy: -448.117 where: short stacking energy: -175.680 Base-Backbone interact. energy: -0.009 local terms energy: -155.580271 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -25.150 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: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -603.924474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.924474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.924474 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.011 local terms energy: -165.231379 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -49.699 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: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -603.705894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.705894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.705894 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -176.877 Base-Backbone interact. energy: -0.631 local terms energy: -164.562333 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.003 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: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -590.231701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.231701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.231701 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.576 local terms energy: -155.034946 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -581.209993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.209993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.209993 (E_RNA) where: Base-Base interactions energy: -434.945 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.042 local terms energy: -146.223029 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -17.574 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: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -562.931712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.931712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.931712 (E_RNA) where: Base-Base interactions energy: -413.607 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.290 local terms energy: -149.035440 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -518.619135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.619135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.619135 (E_RNA) where: Base-Base interactions energy: -386.148 where: short stacking energy: -146.233 Base-Backbone interact. energy: -0.912 local terms energy: -131.559215 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -37.329 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -517.798391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.798391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.798391 (E_RNA) where: Base-Base interactions energy: -370.034 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.082 local terms energy: -147.682152 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -39.856 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: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -173.697277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.697277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.697277 (E_RNA) where: Base-Base interactions energy: -96.247 where: short stacking energy: -60.137 Base-Backbone interact. energy: -0.356 local terms energy: -77.791131 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -130.858372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.858372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.858372 (E_RNA) where: Base-Base interactions energy: -46.178 where: short stacking energy: -38.695 Base-Backbone interact. energy: -0.397 local terms energy: -84.723375 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -612.504641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.504641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.504641 (E_RNA) where: Base-Base interactions energy: -445.985 where: short stacking energy: -177.967 Base-Backbone interact. energy: -0.020 local terms energy: -167.253174 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -602.976375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.976375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.976375 (E_RNA) where: Base-Base interactions energy: -441.639 where: short stacking energy: -177.636 Base-Backbone interact. energy: -0.269 local terms energy: -161.068087 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.508 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: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -591.726188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.726188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.726188 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -176.739 Base-Backbone interact. energy: -0.198 local terms energy: -158.620099 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -21.387 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -584.610421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.610421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610421 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -172.287 Base-Backbone interact. energy: -0.280 local terms energy: -148.038298 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -49.563 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: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -589.286511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.286511 (E_RNA) where: Base-Base interactions energy: -429.506 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.000 local terms energy: -159.817953 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -567.336538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.336538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.336538 (E_RNA) where: Base-Base interactions energy: -408.938 where: short stacking energy: -157.622 Base-Backbone interact. energy: -1.165 local terms energy: -157.234143 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -47.429 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: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -485.244074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.244074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.244074 (E_RNA) where: Base-Base interactions energy: -350.505 where: short stacking energy: -126.716 Base-Backbone interact. energy: -0.643 local terms energy: -134.712050 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -501.778770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.778770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.778770 (E_RNA) where: Base-Base interactions energy: -361.319 where: short stacking energy: -139.975 Base-Backbone interact. energy: -0.174 local terms energy: -140.286471 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -145.494272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.494272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.494272 (E_RNA) where: Base-Base interactions energy: -67.246 where: short stacking energy: -51.118 Base-Backbone interact. energy: -0.254 local terms energy: -78.073839 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: 0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -187.043019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.043019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.043019 (E_RNA) where: Base-Base interactions energy: -107.228 where: short stacking energy: -56.055 Base-Backbone interact. energy: -0.267 local terms energy: -79.547902 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -1.697 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: 171 Temperature: 0.900000 Total energy: -606.893307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.893307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.893307 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.010 local terms energy: -169.092281 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -27.322 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: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -593.241015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.241015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.241015 (E_RNA) where: Base-Base interactions energy: -430.380 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.213 local terms energy: -162.647850 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -28.139 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: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -586.638546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.638546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.638546 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -172.777 Base-Backbone interact. energy: -0.003 local terms energy: -153.465615 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -47.827 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: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -583.217880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.217880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.217880 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.000 local terms energy: -151.687107 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -19.071 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: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -569.139310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.139310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.139310 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.724 local terms energy: -136.468040 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -48.911 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -567.581229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.581229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.581229 (E_RNA) where: Base-Base interactions energy: -426.003 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.007 local terms energy: -141.570695 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -499.853166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.853166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.853166 (E_RNA) where: Base-Base interactions energy: -372.010 where: short stacking energy: -144.547 Base-Backbone interact. energy: -0.450 local terms energy: -127.393110 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -495.051649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.051649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.051649 (E_RNA) where: Base-Base interactions energy: -375.019 where: short stacking energy: -146.378 Base-Backbone interact. energy: -0.356 local terms energy: -119.676563 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -166.702918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.702918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.702918 (E_RNA) where: Base-Base interactions energy: -82.020 where: short stacking energy: -40.405 Base-Backbone interact. energy: -1.087 local terms energy: -83.595785 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: 3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -171.028512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.028512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.028512 (E_RNA) where: Base-Base interactions energy: -80.894 where: short stacking energy: -50.682 Base-Backbone interact. energy: -0.468 local terms energy: -89.666700 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -604.934589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.934589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.934589 (E_RNA) where: Base-Base interactions energy: -442.591 where: short stacking energy: -179.885 Base-Backbone interact. energy: -0.007 local terms energy: -163.515212 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -587.585433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.585433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.585433 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.003 local terms energy: -155.207507 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -594.095360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.095360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.095360 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.592 local terms energy: -159.910749 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.348 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: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -583.060240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.060240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.060240 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.026 local terms energy: -153.627761 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -47.682 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -574.777500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.777500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777500 (E_RNA) where: Base-Base interactions energy: -421.983 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.055 local terms energy: -153.394716 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -563.197738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.197738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.197738 (E_RNA) where: Base-Base interactions energy: -412.614 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.047 local terms energy: -150.537366 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -46.757 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: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -500.980231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.980231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.980231 (E_RNA) where: Base-Base interactions energy: -370.018 where: short stacking energy: -138.032 Base-Backbone interact. energy: -0.578 local terms energy: -130.384640 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -15.013 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: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -493.721085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.721085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.721085 (E_RNA) where: Base-Base interactions energy: -376.120 where: short stacking energy: -144.802 Base-Backbone interact. energy: -0.730 local terms energy: -116.871830 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -33.397 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: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -190.713377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.713377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.713377 (E_RNA) where: Base-Base interactions energy: -97.309 where: short stacking energy: -74.130 Base-Backbone interact. energy: 0.228 local terms energy: -93.632599 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -13.357 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: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -136.964367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.964367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.964367 (E_RNA) where: Base-Base interactions energy: -46.584 where: short stacking energy: -38.603 Base-Backbone interact. energy: -0.375 local terms energy: -91.355667 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -599.728081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.728081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.728081 (E_RNA) where: Base-Base interactions energy: -439.655 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.193 local terms energy: -160.274841 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -25.668 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: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -594.951896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.951896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.951896 (E_RNA) where: Base-Base interactions energy: -435.549 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.658 local terms energy: -158.744346 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -589.300017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.300017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.300017 (E_RNA) where: Base-Base interactions energy: -428.346 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.005 local terms energy: -160.949329 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -582.819676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.819676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819676 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.001 local terms energy: -155.596302 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -585.014815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.014815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.014815 (E_RNA) where: Base-Base interactions energy: -423.496 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.033 local terms energy: -161.485652 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -576.557702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.557702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.557702 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.004 local terms energy: -150.819152 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -498.631404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.631404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.631404 (E_RNA) where: Base-Base interactions energy: -350.887 where: short stacking energy: -140.913 Base-Backbone interact. energy: -0.904 local terms energy: -146.840119 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.272 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: 173 Temperature: 1.250000 Total energy: -494.547465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.547465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.547465 (E_RNA) where: Base-Base interactions energy: -359.405 where: short stacking energy: -140.625 Base-Backbone interact. energy: -0.503 local terms energy: -134.639872 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -33.286 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: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -166.855335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.855335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.855335 (E_RNA) where: Base-Base interactions energy: -62.002 where: short stacking energy: -56.487 Base-Backbone interact. energy: -1.696 local terms energy: -103.157614 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -155.133025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.133025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.133025 (E_RNA) where: Base-Base interactions energy: -50.787 where: short stacking energy: -50.787 Base-Backbone interact. energy: -0.020 local terms energy: -104.326412 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -8.409 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: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -595.465832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.465832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.465832 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.365 local terms energy: -161.212956 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -591.710488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.710488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.710488 (E_RNA) where: Base-Base interactions energy: -432.266 where: short stacking energy: -173.816 Base-Backbone interact. energy: -0.282 local terms energy: -159.163089 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -47.257 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -597.749615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.749615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.749615 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.160 local terms energy: -163.843654 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.957 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -577.571781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.571781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.571781 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.280 local terms energy: -148.396719 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.666 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: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -565.791257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.791257 (E_RNA) where: Base-Base interactions energy: -415.036 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.787 local terms energy: -149.968888 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -47.064 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: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -566.674859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.674859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.674859 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.020 local terms energy: -145.959731 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -43.727 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -532.084127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.084127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.084127 (E_RNA) where: Base-Base interactions energy: -395.666 where: short stacking energy: -144.774 Base-Backbone interact. energy: -0.172 local terms energy: -136.246609 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -39.545 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: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -491.473895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.473895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.473895 (E_RNA) where: Base-Base interactions energy: -354.754 where: short stacking energy: -137.103 Base-Backbone interact. energy: -0.148 local terms energy: -136.571529 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -31.580 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: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -150.178489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.178489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.178489 (E_RNA) where: Base-Base interactions energy: -68.467 where: short stacking energy: -52.754 Base-Backbone interact. energy: -0.282 local terms energy: -81.429206 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -0.436 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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -144.049879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.049879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.049879 (E_RNA) where: Base-Base interactions energy: -64.133 where: short stacking energy: -39.990 Base-Backbone interact. energy: -0.496 local terms energy: -79.421548 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -6.313 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: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -598.143704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.143704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.143704 (E_RNA) where: Base-Base interactions energy: -442.894 where: short stacking energy: -179.233 Base-Backbone interact. energy: -0.012 local terms energy: -155.236999 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -47.767 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: 175 Temperature: 0.950000 Total energy: -598.666757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.666757 (E_RNA) where: Base-Base interactions energy: -435.111 where: short stacking energy: -177.452 Base-Backbone interact. energy: -0.003 local terms energy: -164.409715 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.414 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: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -592.704105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.704105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.704105 (E_RNA) where: Base-Base interactions energy: -428.735 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.159 local terms energy: -163.810770 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.763 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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -585.156996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.156996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156996 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -173.910 Base-Backbone interact. energy: -0.068 local terms energy: -152.188758 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -17.207 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -565.163277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.163277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.163277 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.145 local terms energy: -145.190628 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -48.347 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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -572.715286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.715286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.715286 (E_RNA) where: Base-Base interactions energy: -421.191 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.159 local terms energy: -151.490381 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -20.355 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: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -537.698988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.698988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.698988 (E_RNA) where: Base-Base interactions energy: -405.766 where: short stacking energy: -157.921 Base-Backbone interact. energy: 0.868 local terms energy: -132.800860 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -486.381721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.381721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.381721 (E_RNA) where: Base-Base interactions energy: -351.929 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.296 local terms energy: -136.106293 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -150.858402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.858402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.858402 (E_RNA) where: Base-Base interactions energy: -62.686 where: short stacking energy: -59.940 Base-Backbone interact. energy: -1.172 local terms energy: -87.000724 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -8.304 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -130.280993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.280993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.280993 (E_RNA) where: Base-Base interactions energy: -55.088 where: short stacking energy: -55.446 Base-Backbone interact. energy: 3.128 local terms energy: -78.320682 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -604.747011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.747011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.747011 (E_RNA) where: Base-Base interactions energy: -439.054 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.574 local terms energy: -165.118780 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -586.647253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.647253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.647253 (E_RNA) where: Base-Base interactions energy: -427.682 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.008 local terms energy: -158.957795 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -24.562 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: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -591.937852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.937852 (E_RNA) where: Base-Base interactions energy: -439.835 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.009 local terms energy: -152.093930 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -47.468 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: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -587.392800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.392800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.392800 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -164.179 Base-Backbone interact. energy: 1.122 local terms energy: -159.207267 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -568.811312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.811312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.811312 (E_RNA) where: Base-Base interactions energy: -426.131 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.941 local terms energy: -142.026010 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -564.240043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.240043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.240043 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.000 local terms energy: -150.106079 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -47.787 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: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -486.333570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.333570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.333570 (E_RNA) where: Base-Base interactions energy: -354.143 where: short stacking energy: -135.749 Base-Backbone interact. energy: 2.973 local terms energy: -135.164407 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -36.864 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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -500.875624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.875624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.875624 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -143.289 Base-Backbone interact. energy: -0.112 local terms energy: -121.700068 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -36.406 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: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -147.078057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.078057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.078057 (E_RNA) where: Base-Base interactions energy: -71.757 where: short stacking energy: -40.273 Base-Backbone interact. energy: -0.376 local terms energy: -74.945273 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: 11.804 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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -142.835543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.835543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.835543 (E_RNA) where: Base-Base interactions energy: -48.324 where: short stacking energy: -45.760 Base-Backbone interact. energy: -0.934 local terms energy: -93.577883 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: 1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -608.532746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.532746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.532746 (E_RNA) where: Base-Base interactions energy: -450.162 where: short stacking energy: -178.078 Base-Backbone interact. energy: -0.000 local terms energy: -158.370493 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -49.232 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -602.574780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.574780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.574780 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -177.131 Base-Backbone interact. energy: -1.066 local terms energy: -165.841867 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -51.220 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: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -579.586885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.586885 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.146 local terms energy: -149.197778 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -44.363 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: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -589.141043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.141043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.141043 (E_RNA) where: Base-Base interactions energy: -434.802 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.009 local terms energy: -154.329872 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -48.170 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: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -580.026603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.026603 (E_RNA) where: Base-Base interactions energy: -422.095 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.283 local terms energy: -158.588933 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -569.418144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.418144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.418144 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.160 local terms energy: -155.856200 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.513 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -487.844663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.844663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.844663 (E_RNA) where: Base-Base interactions energy: -366.680 where: short stacking energy: -136.523 Base-Backbone interact. energy: 5.834 local terms energy: -126.999227 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -496.493052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.493052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.493052 (E_RNA) where: Base-Base interactions energy: -367.721 where: short stacking energy: -145.706 Base-Backbone interact. energy: -0.409 local terms energy: -128.363053 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -35.975 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: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -154.749287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.749287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.749287 (E_RNA) where: Base-Base interactions energy: -68.364 where: short stacking energy: -52.195 Base-Backbone interact. energy: -2.232 local terms energy: -85.074980 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: 1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -139.789423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.789423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.789423 (E_RNA) where: Base-Base interactions energy: -46.230 where: short stacking energy: -45.927 Base-Backbone interact. energy: -0.400 local terms energy: -93.159743 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: 2.277 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: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -614.085592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.085592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.085592 (E_RNA) where: Base-Base interactions energy: -446.656 where: short stacking energy: -177.736 Base-Backbone interact. energy: -0.000 local terms energy: -167.429016 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -616.359326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.359326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.359326 (E_RNA) where: Base-Base interactions energy: -449.914 where: short stacking energy: -181.347 Base-Backbone interact. energy: -0.156 local terms energy: -166.288826 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -583.787806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.787806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.787806 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.170 local terms energy: -153.015714 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.203 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: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -580.913722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.913722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.913722 (E_RNA) where: Base-Base interactions energy: -427.277 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.571 local terms energy: -153.064834 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -19.082 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -576.975472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.975472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.975472 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.019 local terms energy: -154.914085 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -576.208437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.208437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.208437 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.197 local terms energy: -149.308269 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -502.672068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.672068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.672068 (E_RNA) where: Base-Base interactions energy: -370.750 where: short stacking energy: -135.634 Base-Backbone interact. energy: 0.271 local terms energy: -132.193724 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -41.029 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: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -486.559036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.559036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.559036 (E_RNA) where: Base-Base interactions energy: -374.279 where: short stacking energy: -145.901 Base-Backbone interact. energy: -0.094 local terms energy: -112.186539 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -166.534107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.534107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.534107 (E_RNA) where: Base-Base interactions energy: -74.877 where: short stacking energy: -64.805 Base-Backbone interact. energy: -0.276 local terms energy: -91.381277 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -145.878991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.878991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.878991 (E_RNA) where: Base-Base interactions energy: -66.361 where: short stacking energy: -43.808 Base-Backbone interact. energy: -0.272 local terms energy: -79.572307 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: 3.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -615.737225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.737225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.737225 (E_RNA) where: Base-Base interactions energy: -444.823 where: short stacking energy: -174.723 Base-Backbone interact. energy: -0.074 local terms energy: -170.840109 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -49.885 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: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -595.508330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.508330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.508330 (E_RNA) where: Base-Base interactions energy: -435.594 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.104 local terms energy: -159.810248 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -47.457 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: 179 Temperature: 1.000000 Total energy: -593.213037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.213037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.213037 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.628 local terms energy: -167.605170 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -47.109 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: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -571.509657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.509657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.509657 (E_RNA) where: Base-Base interactions energy: -416.443 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.028 local terms energy: -156.263886 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -566.025913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.025913 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.537 local terms energy: -160.258242 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -27.160 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: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -559.492721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.492721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.492721 (E_RNA) where: Base-Base interactions energy: -416.396 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.001 local terms energy: -143.095660 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -18.475 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: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -490.663543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.663543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.663543 (E_RNA) where: Base-Base interactions energy: -360.730 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.021 local terms energy: -129.912431 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -13.966 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: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -497.998440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.998440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.998440 (E_RNA) where: Base-Base interactions energy: -358.382 where: short stacking energy: -136.214 Base-Backbone interact. energy: -0.006 local terms energy: -140.626899 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -34.311 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: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -166.117062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.117062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.117062 (E_RNA) where: Base-Base interactions energy: -78.879 where: short stacking energy: -66.049 Base-Backbone interact. energy: -0.165 local terms energy: -87.072873 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -162.893255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.893255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.893255 (E_RNA) where: Base-Base interactions energy: -88.526 where: short stacking energy: -49.281 Base-Backbone interact. energy: 2.532 local terms energy: -77.701650 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -10.390 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: 2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -611.227836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.227836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.227836 (E_RNA) where: Base-Base interactions energy: -445.821 where: short stacking energy: -179.011 Base-Backbone interact. energy: -0.002 local terms energy: -165.404127 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -612.204922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.204922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.204922 (E_RNA) where: Base-Base interactions energy: -442.214 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.001 local terms energy: -169.989119 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -587.233717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.233717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.233717 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.668 local terms energy: -156.497983 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -582.348628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.348628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.348628 (E_RNA) where: Base-Base interactions energy: -420.776 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.365 local terms energy: -161.207851 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -576.661024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.661024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.661024 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.239 local terms energy: -152.074650 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -557.860271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.860271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.860271 (E_RNA) where: Base-Base interactions energy: -421.922 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.015 local terms energy: -139.404818 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -517.213936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.213936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.213936 (E_RNA) where: Base-Base interactions energy: -379.435 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.078 local terms energy: -137.700368 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -12.362 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -487.391983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.391983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.391983 (E_RNA) where: Base-Base interactions energy: -376.479 where: short stacking energy: -144.641 Base-Backbone interact. energy: -0.445 local terms energy: -110.468729 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -159.990183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.990183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.990183 (E_RNA) where: Base-Base interactions energy: -77.223 where: short stacking energy: -62.344 Base-Backbone interact. energy: 1.909 local terms energy: -84.676473 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -9.596 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: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -195.776088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.776088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.776088 (E_RNA) where: Base-Base interactions energy: -126.966 where: short stacking energy: -64.918 Base-Backbone interact. energy: -0.411 local terms energy: -68.399098 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -8.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -611.623059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.623059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.623059 (E_RNA) where: Base-Base interactions energy: -443.784 where: short stacking energy: -182.986 Base-Backbone interact. energy: -0.002 local terms energy: -167.836873 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -589.550552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.550552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.550552 (E_RNA) where: Base-Base interactions energy: -429.529 where: short stacking energy: -172.681 Base-Backbone interact. energy: 0.693 local terms energy: -161.565612 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -586.396126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.396126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.396126 (E_RNA) where: Base-Base interactions energy: -433.353 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.453 local terms energy: -152.589264 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.169 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: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -592.750940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.750940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.750940 (E_RNA) where: Base-Base interactions energy: -437.086 where: short stacking energy: -173.674 Base-Backbone interact. energy: -0.240 local terms energy: -155.424811 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -49.914 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: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -575.792707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.792707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.792707 (E_RNA) where: Base-Base interactions energy: -423.291 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.006 local terms energy: -152.496049 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -561.644617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.644617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.644617 (E_RNA) where: Base-Base interactions energy: -411.818 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.562 local terms energy: -150.719164 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -516.496533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.496533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.496533 (E_RNA) where: Base-Base interactions energy: -387.661 where: short stacking energy: -148.801 Base-Backbone interact. energy: 2.085 local terms energy: -130.920811 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -468.388630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.388630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.388630 (E_RNA) where: Base-Base interactions energy: -340.301 where: short stacking energy: -132.599 Base-Backbone interact. energy: 0.254 local terms energy: -128.341403 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -30.856 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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -138.668669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.668669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.668669 (E_RNA) where: Base-Base interactions energy: -66.841 where: short stacking energy: -62.388 Base-Backbone interact. energy: -0.279 local terms energy: -71.549226 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: 1.100 tors. eta vs tors. theta energy: -1.902 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: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -196.183010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.183010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.183010 (E_RNA) where: Base-Base interactions energy: -117.295 where: short stacking energy: -59.684 Base-Backbone interact. energy: -0.593 local terms energy: -79.336622 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: 0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -604.472425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.472425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472425 (E_RNA) where: Base-Base interactions energy: -446.269 where: short stacking energy: -178.364 Base-Backbone interact. energy: -0.002 local terms energy: -158.567807 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -595.115281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.115281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.115281 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.000 local terms energy: -164.438475 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -48.728 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -606.494063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.494063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.494063 (E_RNA) where: Base-Base interactions energy: -445.580 where: short stacking energy: -179.479 Base-Backbone interact. energy: -1.025 local terms energy: -159.889130 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -582.459551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.459551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.459551 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.005 local terms energy: -143.631846 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -22.276 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: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -576.405812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.405812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.405812 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.238 local terms energy: -147.550913 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -45.438 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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -562.935385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.935385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.935385 (E_RNA) where: Base-Base interactions energy: -417.166 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.253 local terms energy: -147.399825 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -465.251387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.251387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.251387 (E_RNA) where: Base-Base interactions energy: -333.139 where: short stacking energy: -135.488 Base-Backbone interact. energy: -0.092 local terms energy: -132.020191 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -32.799 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: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -506.120523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.120523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.120523 (E_RNA) where: Base-Base interactions energy: -385.813 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.366 local terms energy: -119.941696 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -38.573 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: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -249.214165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.214165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.214165 (E_RNA) where: Base-Base interactions energy: -156.602 where: short stacking energy: -82.967 Base-Backbone interact. energy: 3.030 local terms energy: -96.189815 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -157.593882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.593882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.593882 (E_RNA) where: Base-Base interactions energy: -71.931 where: short stacking energy: -67.501 Base-Backbone interact. energy: -0.177 local terms energy: -85.485313 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -601.316448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.316448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.316448 (E_RNA) where: Base-Base interactions energy: -441.405 where: short stacking energy: -180.528 Base-Backbone interact. energy: 0.098 local terms energy: -160.009987 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.214 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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -599.173423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.173423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.173423 (E_RNA) where: Base-Base interactions energy: -439.717 where: short stacking energy: -177.835 Base-Backbone interact. energy: -0.054 local terms energy: -159.403167 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -596.831587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.831587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.831587 (E_RNA) where: Base-Base interactions energy: -438.290 where: short stacking energy: -173.830 Base-Backbone interact. energy: -0.216 local terms energy: -158.324702 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -24.156 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: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -587.612333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.612333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.612333 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.173 local terms energy: -161.247172 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.418 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: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -580.524339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.524339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.524339 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.089 local terms energy: -152.966902 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -554.014691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.014691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.014691 (E_RNA) where: Base-Base interactions energy: -415.437 where: short stacking energy: -156.628 Base-Backbone interact. energy: 0.557 local terms energy: -139.134863 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -39.960 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -473.799079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.799079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.799079 (E_RNA) where: Base-Base interactions energy: -358.743 where: short stacking energy: -137.455 Base-Backbone interact. energy: 3.749 local terms energy: -118.805054 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -34.039 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: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -486.629505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.629505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.629505 (E_RNA) where: Base-Base interactions energy: -363.882 where: short stacking energy: -139.625 Base-Backbone interact. energy: 0.916 local terms energy: -123.663993 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -32.863 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: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -259.326917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.326917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.326917 (E_RNA) where: Base-Base interactions energy: -156.564 where: short stacking energy: -69.794 Base-Backbone interact. energy: -0.814 local terms energy: -101.948562 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -150.570551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.570551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.570551 (E_RNA) where: Base-Base interactions energy: -58.267 where: short stacking energy: -40.052 Base-Backbone interact. energy: -0.603 local terms energy: -91.701070 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -20.666 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -605.561935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.561935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.561935 (E_RNA) where: Base-Base interactions energy: -438.369 where: short stacking energy: -175.301 Base-Backbone interact. energy: -0.003 local terms energy: -167.193208 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -603.876770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.876770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.876770 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -176.057 Base-Backbone interact. energy: -0.159 local terms energy: -165.868180 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -25.874 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: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -595.606085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.606085 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.000 local terms energy: -160.426884 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -24.516 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: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -585.775581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.775581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.775581 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.576 local terms energy: -156.567683 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -563.165775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.165775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.165775 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.001 local terms energy: -141.496663 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -43.762 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: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -565.102851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.102851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.102851 (E_RNA) where: Base-Base interactions energy: -418.467 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.165 local terms energy: -146.471282 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -504.735231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.735231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.735231 (E_RNA) where: Base-Base interactions energy: -380.855 where: short stacking energy: -147.600 Base-Backbone interact. energy: 4.490 local terms energy: -128.370112 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -458.675243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.675243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.675243 (E_RNA) where: Base-Base interactions energy: -344.210 where: short stacking energy: -129.976 Base-Backbone interact. energy: -0.723 local terms energy: -113.741461 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -29.613 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: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -159.603890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.603890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.603890 (E_RNA) where: Base-Base interactions energy: -75.150 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.335 local terms energy: -84.118829 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: 0.217 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: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -261.136821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.136821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.136821 (E_RNA) where: Base-Base interactions energy: -172.554 where: short stacking energy: -76.240 Base-Backbone interact. energy: 0.423 local terms energy: -90.031393 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -601.453866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.453866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.453866 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -178.634 Base-Backbone interact. energy: 0.337 local terms energy: -163.600683 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -49.013 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: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -594.978726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.978726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.978726 (E_RNA) where: Base-Base interactions energy: -428.791 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.524 local terms energy: -165.663394 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -602.577826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.577826 (E_RNA) where: Base-Base interactions energy: -442.963 where: short stacking energy: -183.847 Base-Backbone interact. energy: -0.006 local terms energy: -159.608909 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -53.576 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: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -581.725072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.725072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.725072 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.023 local terms energy: -154.753304 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -574.905096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.905096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.905096 (E_RNA) where: Base-Base interactions energy: -423.350 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.082 local terms energy: -151.473172 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -560.106263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.106263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.106263 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.173 local terms energy: -147.134180 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -507.858879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.858879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.858879 (E_RNA) where: Base-Base interactions energy: -373.998 where: short stacking energy: -140.585 Base-Backbone interact. energy: 0.979 local terms energy: -134.839295 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -457.699722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.699722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.699722 (E_RNA) where: Base-Base interactions energy: -336.086 where: short stacking energy: -133.753 Base-Backbone interact. energy: -0.909 local terms energy: -120.704422 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -184.485832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.485832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.485832 (E_RNA) where: Base-Base interactions energy: -94.605 where: short stacking energy: -58.979 Base-Backbone interact. energy: -1.113 local terms energy: -88.767605 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -252.821833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.821833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.821833 (E_RNA) where: Base-Base interactions energy: -158.929 where: short stacking energy: -72.265 Base-Backbone interact. energy: 0.061 local terms energy: -93.954531 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -605.015520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.015520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.015520 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.001 local terms energy: -166.673451 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -594.577003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.577003 (E_RNA) where: Base-Base interactions energy: -434.310 where: short stacking energy: -171.363 Base-Backbone interact. energy: -0.001 local terms energy: -160.266162 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -46.690 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: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -601.585582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.585582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.585582 (E_RNA) where: Base-Base interactions energy: -437.504 where: short stacking energy: -176.821 Base-Backbone interact. energy: -0.001 local terms energy: -164.081255 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -23.984 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: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -577.951790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.951790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951790 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.004 local terms energy: -154.319461 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -44.083 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: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -578.361057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.361057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.361057 (E_RNA) where: Base-Base interactions energy: -423.429 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.001 local terms energy: -154.931322 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -46.689 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: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -553.120115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.120115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.120115 (E_RNA) where: Base-Base interactions energy: -419.124 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.033 local terms energy: -134.393481 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -506.140714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.140714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.140714 (E_RNA) where: Base-Base interactions energy: -386.531 where: short stacking energy: -147.555 Base-Backbone interact. energy: 2.992 local terms energy: -122.602229 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -36.239 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -450.698098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.698098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.698098 (E_RNA) where: Base-Base interactions energy: -329.443 where: short stacking energy: -125.481 Base-Backbone interact. energy: 0.270 local terms energy: -121.524462 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -27.458 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: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -329.530016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.530016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.530016 (E_RNA) where: Base-Base interactions energy: -221.823 where: short stacking energy: -97.229 Base-Backbone interact. energy: -0.375 local terms energy: -109.634101 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -179.808630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.808630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.808630 (E_RNA) where: Base-Base interactions energy: -104.833 where: short stacking energy: -56.272 Base-Backbone interact. energy: -0.425 local terms energy: -77.267097 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -607.976528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.976528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.976528 (E_RNA) where: Base-Base interactions energy: -442.597 where: short stacking energy: -180.542 Base-Backbone interact. energy: -0.130 local terms energy: -165.248764 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -26.062 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -590.175197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.175197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.175197 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -173.431 Base-Backbone interact. energy: -0.276 local terms energy: -151.429399 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -583.848917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.848917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.848917 (E_RNA) where: Base-Base interactions energy: -431.028 where: short stacking energy: -176.168 Base-Backbone interact. energy: -0.253 local terms energy: -152.568348 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.244 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: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -576.112382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.112382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.112382 (E_RNA) where: Base-Base interactions energy: -419.907 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.021 local terms energy: -156.184325 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -578.240084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.240084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.240084 (E_RNA) where: Base-Base interactions energy: -421.420 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.000 local terms energy: -156.819699 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -523.490931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.490931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.490931 (E_RNA) where: Base-Base interactions energy: -382.050 where: short stacking energy: -143.648 Base-Backbone interact. energy: 1.237 local terms energy: -142.677871 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -555.530294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.530294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.530294 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.290 local terms energy: -145.337728 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -45.391 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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -446.729207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.729207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.729207 (E_RNA) where: Base-Base interactions energy: -319.267 where: short stacking energy: -124.100 Base-Backbone interact. energy: -0.100 local terms energy: -127.362206 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -28.380 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: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -353.307350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.307350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.307350 (E_RNA) where: Base-Base interactions energy: -241.656 where: short stacking energy: -98.624 Base-Backbone interact. energy: 0.808 local terms energy: -112.459095 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -153.761248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.761248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.761248 (E_RNA) where: Base-Base interactions energy: -72.772 where: short stacking energy: -34.096 Base-Backbone interact. energy: -0.622 local terms energy: -80.366473 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: 3.758 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: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -612.358355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.358355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.358355 (E_RNA) where: Base-Base interactions energy: -453.094 where: short stacking energy: -178.536 Base-Backbone interact. energy: -0.016 local terms energy: -159.248291 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -24.134 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: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -601.170033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.170033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.170033 (E_RNA) where: Base-Base interactions energy: -436.234 where: short stacking energy: -173.762 Base-Backbone interact. energy: -1.193 local terms energy: -163.742639 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -26.935 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: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -588.356723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.356723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.356723 (E_RNA) where: Base-Base interactions energy: -433.272 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.288 local terms energy: -154.796758 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -47.533 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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -588.367279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.367279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.367279 (E_RNA) where: Base-Base interactions energy: -424.713 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.044 local terms energy: -163.610245 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -584.424861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.424861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.424861 (E_RNA) where: Base-Base interactions energy: -433.702 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.633 local terms energy: -150.089524 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -47.427 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: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -520.972822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.972822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.972822 (E_RNA) where: Base-Base interactions energy: -387.932 where: short stacking energy: -149.417 Base-Backbone interact. energy: 1.715 local terms energy: -134.755297 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -33.182 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: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -551.022121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.022121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.022121 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.036 local terms energy: -139.083857 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -20.867 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: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -443.604750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.604750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.604750 (E_RNA) where: Base-Base interactions energy: -321.435 where: short stacking energy: -121.202 Base-Backbone interact. energy: 1.269 local terms energy: -123.438916 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -29.426 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: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -322.949093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.949093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.949093 (E_RNA) where: Base-Base interactions energy: -234.163 where: short stacking energy: -94.946 Base-Backbone interact. energy: -0.210 local terms energy: -88.575809 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -145.963078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.963078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.963078 (E_RNA) where: Base-Base interactions energy: -57.848 where: short stacking energy: -41.323 Base-Backbone interact. energy: 0.041 local terms energy: -88.155216 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -17.246 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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -604.207472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.207472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.207472 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -174.014 Base-Backbone interact. energy: -0.126 local terms energy: -169.487571 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -602.156153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.156153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.156153 (E_RNA) where: Base-Base interactions energy: -449.337 where: short stacking energy: -178.368 Base-Backbone interact. energy: -0.015 local terms energy: -152.804226 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -581.018755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.018755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.018755 (E_RNA) where: Base-Base interactions energy: -439.463 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.476 local terms energy: -141.079956 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -592.391230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.391230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.391230 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.041 local terms energy: -161.818232 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -50.101 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: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -571.582696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.582696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.582696 (E_RNA) where: Base-Base interactions energy: -426.223 where: short stacking energy: -163.432 Base-Backbone interact. energy: -1.190 local terms energy: -144.169765 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -544.566537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.566537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.566537 (E_RNA) where: Base-Base interactions energy: -397.169 where: short stacking energy: -147.511 Base-Backbone interact. energy: 0.195 local terms energy: -147.829599 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -506.241496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.241496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.241496 (E_RNA) where: Base-Base interactions energy: -374.293 where: short stacking energy: -145.744 Base-Backbone interact. energy: -0.663 local terms energy: -131.285279 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -457.227893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.227893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.227893 (E_RNA) where: Base-Base interactions energy: -329.562 where: short stacking energy: -129.810 Base-Backbone interact. energy: -0.011 local terms energy: -129.184445 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -330.947282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.947282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.947282 (E_RNA) where: Base-Base interactions energy: -226.685 where: short stacking energy: -99.344 Base-Backbone interact. energy: 2.465 local terms energy: -106.727305 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -16.867 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: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -148.845321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.845321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.845321 (E_RNA) where: Base-Base interactions energy: -59.866 where: short stacking energy: -49.746 Base-Backbone interact. energy: 0.234 local terms energy: -89.213177 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -3.391 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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -613.703014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.703014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.703014 (E_RNA) where: Base-Base interactions energy: -453.492 where: short stacking energy: -182.943 Base-Backbone interact. energy: -0.001 local terms energy: -160.209230 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -50.110 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: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -591.782383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.782383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.782383 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.447 local terms energy: -160.037661 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -604.732788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.732788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732788 (E_RNA) where: Base-Base interactions energy: -442.933 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.012 local terms energy: -161.787288 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -24.009 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: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -583.203281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.203281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.203281 (E_RNA) where: Base-Base interactions energy: -425.009 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.006 local terms energy: -158.188541 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -25.771 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -576.049669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.049669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.049669 (E_RNA) where: Base-Base interactions energy: -427.711 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.100 local terms energy: -148.238925 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -569.533720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.533720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.533720 (E_RNA) where: Base-Base interactions energy: -422.476 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.025 local terms energy: -147.032833 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -24.052 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: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -499.015507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.015507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.015507 (E_RNA) where: Base-Base interactions energy: -367.812 where: short stacking energy: -135.000 Base-Backbone interact. energy: -0.746 local terms energy: -130.458000 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -34.861 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -469.417808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.417808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.417808 (E_RNA) where: Base-Base interactions energy: -348.811 where: short stacking energy: -129.766 Base-Backbone interact. energy: -0.242 local terms energy: -120.707959 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -28.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -347.146725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.146725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.146725 (E_RNA) where: Base-Base interactions energy: -232.359 where: short stacking energy: -114.609 Base-Backbone interact. energy: 0.179 local terms energy: -114.977435 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -196.169677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.169677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.169677 (E_RNA) where: Base-Base interactions energy: -120.047 where: short stacking energy: -62.550 Base-Backbone interact. energy: 1.067 local terms energy: -77.190077 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -601.774754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.774754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.774754 (E_RNA) where: Base-Base interactions energy: -440.437 where: short stacking energy: -170.913 Base-Backbone interact. energy: -0.414 local terms energy: -160.924352 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -595.684213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.684213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.684213 (E_RNA) where: Base-Base interactions energy: -427.440 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.000 local terms energy: -168.243689 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -25.005 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: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -585.516867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.516867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.516867 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -174.140 Base-Backbone interact. energy: -0.113 local terms energy: -149.174964 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -564.294119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.294119 (E_RNA) where: Base-Base interactions energy: -419.227 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.001 local terms energy: -145.065707 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -44.274 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: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -568.889186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.889186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.889186 (E_RNA) where: Base-Base interactions energy: -426.389 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.824 local terms energy: -141.675938 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -567.461325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.461325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.461325 (E_RNA) where: Base-Base interactions energy: -414.738 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.122 local terms energy: -152.600983 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.293 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: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -500.443632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.443632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.443632 (E_RNA) where: Base-Base interactions energy: -367.904 where: short stacking energy: -144.550 Base-Backbone interact. energy: -1.501 local terms energy: -131.038901 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.349 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -444.982432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.982432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.982432 (E_RNA) where: Base-Base interactions energy: -321.184 where: short stacking energy: -126.389 Base-Backbone interact. energy: -1.665 local terms energy: -122.133707 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -353.306740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.306740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.306740 (E_RNA) where: Base-Base interactions energy: -236.265 where: short stacking energy: -94.973 Base-Backbone interact. energy: 0.174 local terms energy: -117.216011 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -17.724 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: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -227.843137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.843137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.843137 (E_RNA) where: Base-Base interactions energy: -136.846 where: short stacking energy: -64.379 Base-Backbone interact. energy: -0.500 local terms energy: -90.497007 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -614.117015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.117015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.117015 (E_RNA) where: Base-Base interactions energy: -451.628 where: short stacking energy: -180.903 Base-Backbone interact. energy: -0.001 local terms energy: -162.488071 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -50.336 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: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -607.347860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.347860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.347860 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -175.882 Base-Backbone interact. energy: -0.855 local terms energy: -171.826112 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -588.868437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.868437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.868437 (E_RNA) where: Base-Base interactions energy: -434.851 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.165 local terms energy: -153.852903 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -47.464 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: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -584.647321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.647321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.647321 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.000 local terms energy: -155.390005 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -563.882563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.882563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.882563 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.299 local terms energy: -152.890520 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -576.749753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.749753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.749753 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.575 local terms energy: -158.042213 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -502.660931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.660931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.660931 (E_RNA) where: Base-Base interactions energy: -383.407 where: short stacking energy: -152.255 Base-Backbone interact. energy: 1.270 local terms energy: -121.675105 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -473.035780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.035780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.035780 (E_RNA) where: Base-Base interactions energy: -336.176 where: short stacking energy: -126.916 Base-Backbone interact. energy: 1.131 local terms energy: -137.990742 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -38.468 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: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -367.198031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.198031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.198031 (E_RNA) where: Base-Base interactions energy: -253.286 where: short stacking energy: -102.143 Base-Backbone interact. energy: -0.202 local terms energy: -114.439745 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -272.166638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.166638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.166638 (E_RNA) where: Base-Base interactions energy: -165.163 where: short stacking energy: -67.649 Base-Backbone interact. energy: -0.112 local terms energy: -106.891858 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -609.266262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.266262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.266262 (E_RNA) where: Base-Base interactions energy: -440.301 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.047 local terms energy: -168.918722 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -49.102 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: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -602.258761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.258761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.258761 (E_RNA) where: Base-Base interactions energy: -441.026 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.402 local terms energy: -160.829959 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -26.463 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -598.051411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.051411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.051411 (E_RNA) where: Base-Base interactions energy: -450.735 where: short stacking energy: -177.938 Base-Backbone interact. energy: -0.197 local terms energy: -147.118766 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -20.037 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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -580.060906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.060906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.060906 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.367 local terms energy: -155.208632 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -571.287759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.287759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.287759 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.001 local terms energy: -155.940445 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -44.858 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: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -562.626159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.626159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.626159 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.005 local terms energy: -139.789521 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -46.361 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: 193 Temperature: 1.200000 Total energy: -502.972335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.972335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.972335 (E_RNA) where: Base-Base interactions energy: -372.603 where: short stacking energy: -143.301 Base-Backbone interact. energy: -0.002 local terms energy: -130.827502 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -491.488446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.488446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.488446 (E_RNA) where: Base-Base interactions energy: -362.153 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.096 local terms energy: -129.239560 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -385.017023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.017023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.017023 (E_RNA) where: Base-Base interactions energy: -268.276 where: short stacking energy: -119.618 Base-Backbone interact. energy: -0.044 local terms energy: -116.696685 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -20.912 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: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -312.864880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.864880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.864880 (E_RNA) where: Base-Base interactions energy: -206.731 where: short stacking energy: -95.813 Base-Backbone interact. energy: 0.281 local terms energy: -106.415020 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -15.450 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: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -600.083042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.083042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.083042 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.002 local terms energy: -162.430041 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.100 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: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -610.353424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.353424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.353424 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -174.741 Base-Backbone interact. energy: -0.003 local terms energy: -174.534854 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -52.670 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: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -589.076027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.076027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.076027 (E_RNA) where: Base-Base interactions energy: -439.676 where: short stacking energy: -172.717 Base-Backbone interact. energy: -0.126 local terms energy: -149.274167 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.004 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -560.702016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.702016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.702016 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.008 local terms energy: -148.130081 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -564.793389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.793389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.793389 (E_RNA) where: Base-Base interactions energy: -414.448 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.003 local terms energy: -150.342555 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -25.230 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -563.177049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.177049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.177049 (E_RNA) where: Base-Base interactions energy: -412.115 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.233 local terms energy: -150.829351 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -516.678756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.678756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.678756 (E_RNA) where: Base-Base interactions energy: -375.246 where: short stacking energy: -142.463 Base-Backbone interact. energy: -0.515 local terms energy: -141.311083 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -487.355012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.355012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.355012 (E_RNA) where: Base-Base interactions energy: -366.990 where: short stacking energy: -131.469 Base-Backbone interact. energy: 2.857 local terms energy: -123.221660 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -33.673 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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -397.948377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.948377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.948377 (E_RNA) where: Base-Base interactions energy: -269.806 where: short stacking energy: -108.810 Base-Backbone interact. energy: -1.022 local terms energy: -127.120062 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -30.186 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: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -325.401371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.401371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.401371 (E_RNA) where: Base-Base interactions energy: -217.064 where: short stacking energy: -108.147 Base-Backbone interact. energy: -1.396 local terms energy: -106.940695 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -20.568 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: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -603.321798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.321798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.321798 (E_RNA) where: Base-Base interactions energy: -440.692 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.044 local terms energy: -162.833981 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -600.597842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.597842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.597842 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -170.913 Base-Backbone interact. energy: -0.255 local terms energy: -164.658868 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -50.513 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: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -594.570607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.570607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.570607 (E_RNA) where: Base-Base interactions energy: -431.680 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.490 local terms energy: -162.400636 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -25.247 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -585.393597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.393597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.393597 (E_RNA) where: Base-Base interactions energy: -432.710 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.204 local terms energy: -152.479607 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -48.883 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: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -575.617645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.617645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.617645 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.287 local terms energy: -154.991486 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -519.290812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.290812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.290812 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.004 local terms energy: -140.748959 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -35.245 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: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -549.136708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.136708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.136708 (E_RNA) where: Base-Base interactions energy: -406.590 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.001 local terms energy: -142.546437 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -44.515 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -490.014106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.014106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.014106 (E_RNA) where: Base-Base interactions energy: -360.691 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.272 local terms energy: -129.051051 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -36.009 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: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -446.404157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.404157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.404157 (E_RNA) where: Base-Base interactions energy: -321.220 where: short stacking energy: -132.287 Base-Backbone interact. energy: 1.402 local terms energy: -126.633437 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -316.604811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.604811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.604811 (E_RNA) where: Base-Base interactions energy: -214.354 where: short stacking energy: -101.896 Base-Backbone interact. energy: -0.628 local terms energy: -101.623033 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -615.636033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.636033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.636033 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -177.318 Base-Backbone interact. energy: -0.003 local terms energy: -171.375985 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -51.084 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: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -591.125392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.125392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.125392 (E_RNA) where: Base-Base interactions energy: -437.989 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.050 local terms energy: -153.235955 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -26.174 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: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -588.368640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.368640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.368640 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.739 local terms energy: -158.600456 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -596.376669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.376669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376669 (E_RNA) where: Base-Base interactions energy: -440.174 where: short stacking energy: -173.760 Base-Backbone interact. energy: -0.042 local terms energy: -156.160697 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -570.310884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.310884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.310884 (E_RNA) where: Base-Base interactions energy: -419.963 where: short stacking energy: -172.402 Base-Backbone interact. energy: -0.347 local terms energy: -150.000682 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -512.122962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.122962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.122962 (E_RNA) where: Base-Base interactions energy: -366.531 where: short stacking energy: -137.372 Base-Backbone interact. energy: -0.069 local terms energy: -145.861628 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -23.938 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: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -542.175507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.175507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.175507 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -157.314 Base-Backbone interact. energy: 2.264 local terms energy: -144.816531 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -41.517 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -447.157154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.157154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.157154 (E_RNA) where: Base-Base interactions energy: -331.140 where: short stacking energy: -134.226 Base-Backbone interact. energy: -0.072 local terms energy: -116.039198 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -450.084494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.084494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.084494 (E_RNA) where: Base-Base interactions energy: -335.417 where: short stacking energy: -132.355 Base-Backbone interact. energy: -0.197 local terms energy: -114.470488 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -362.222851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.222851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.222851 (E_RNA) where: Base-Base interactions energy: -246.033 where: short stacking energy: -103.984 Base-Backbone interact. energy: -0.754 local terms energy: -115.435945 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -24.539 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: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -607.546162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.546162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.546162 (E_RNA) where: Base-Base interactions energy: -443.941 where: short stacking energy: -180.200 Base-Backbone interact. energy: -0.000 local terms energy: -163.604844 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -608.526349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.526349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.526349 (E_RNA) where: Base-Base interactions energy: -446.543 where: short stacking energy: -179.059 Base-Backbone interact. energy: -0.001 local terms energy: -161.983133 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.494 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: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -595.587459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.587459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.587459 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.468 local terms energy: -161.436817 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.226 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: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -585.574440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.574440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.574440 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -172.046 Base-Backbone interact. energy: -1.616 local terms energy: -162.556552 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.918 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: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -583.540631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.540631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.540631 (E_RNA) where: Base-Base interactions energy: -421.823 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.020 local terms energy: -162.397208 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -24.154 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: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -554.165750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.165750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.165750 (E_RNA) where: Base-Base interactions energy: -411.073 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.001 local terms energy: -143.179886 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -483.648428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.648428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.648428 (E_RNA) where: Base-Base interactions energy: -355.401 where: short stacking energy: -137.163 Base-Backbone interact. energy: -0.492 local terms energy: -127.957426 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -497.165803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.165803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.165803 (E_RNA) where: Base-Base interactions energy: -365.957 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.164 local terms energy: -131.044533 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -39.173 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -423.645249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.645249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.645249 (E_RNA) where: Base-Base interactions energy: -304.765 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.159 local terms energy: -118.720726 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -412.926191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.926191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.926191 (E_RNA) where: Base-Base interactions energy: -300.436 where: short stacking energy: -125.089 Base-Backbone interact. energy: -0.131 local terms energy: -112.359550 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -32.294 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: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -611.888247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.888247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.888247 (E_RNA) where: Base-Base interactions energy: -445.520 where: short stacking energy: -179.450 Base-Backbone interact. energy: -0.003 local terms energy: -166.365678 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -597.853808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.853808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.853808 (E_RNA) where: Base-Base interactions energy: -441.286 where: short stacking energy: -178.069 Base-Backbone interact. energy: -0.460 local terms energy: -156.107418 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -21.822 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: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -596.882721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.882721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.882721 (E_RNA) where: Base-Base interactions energy: -435.545 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.002 local terms energy: -161.335866 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -575.237072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.237072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.237072 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.638 local terms energy: -143.567142 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -572.710647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.710647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.710647 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.239 local terms energy: -148.664690 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -563.513723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.513723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.513723 (E_RNA) where: Base-Base interactions energy: -408.126 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.239 local terms energy: -155.148962 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -515.426736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.426736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.426736 (E_RNA) where: Base-Base interactions energy: -391.613 where: short stacking energy: -145.128 Base-Backbone interact. energy: -0.347 local terms energy: -123.466764 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -36.887 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: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -463.942491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.942491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.942491 (E_RNA) where: Base-Base interactions energy: -343.802 where: short stacking energy: -136.596 Base-Backbone interact. energy: -0.587 local terms energy: -120.652577 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -34.602 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: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -432.025198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.025198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.025198 (E_RNA) where: Base-Base interactions energy: -293.069 where: short stacking energy: -119.496 Base-Backbone interact. energy: -0.252 local terms energy: -138.704615 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -39.446 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: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -376.100950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.100950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.100950 (E_RNA) where: Base-Base interactions energy: -272.135 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.241 local terms energy: -104.878596 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -611.049343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.049343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.049343 (E_RNA) where: Base-Base interactions energy: -446.159 where: short stacking energy: -178.604 Base-Backbone interact. energy: -0.011 local terms energy: -164.879659 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -596.791487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.791487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.791487 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -177.020 Base-Backbone interact. energy: -0.041 local terms energy: -159.870757 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -581.713836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.713836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.713836 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.451 local terms energy: -157.666164 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -582.761176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.761176 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -175.744 Base-Backbone interact. energy: -0.445 local terms energy: -155.572256 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -25.720 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: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -577.121706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.121706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.121706 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.054 local terms energy: -145.568207 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -20.038 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: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -552.516775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.516775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.516775 (E_RNA) where: Base-Base interactions energy: -411.232 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.142 local terms energy: -141.142682 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -542.405718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.405718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.405718 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -165.650 Base-Backbone interact. energy: 0.063 local terms energy: -120.316986 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -11.129 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -40.873 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: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -450.912983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.912983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.912983 (E_RNA) where: Base-Base interactions energy: -322.279 where: short stacking energy: -134.691 Base-Backbone interact. energy: -0.277 local terms energy: -128.356258 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -33.035 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: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -399.492651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.492651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.492651 (E_RNA) where: Base-Base interactions energy: -289.682 where: short stacking energy: -116.460 Base-Backbone interact. energy: -0.127 local terms energy: -109.684174 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -27.082 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: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -424.954927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.954927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.954927 (E_RNA) where: Base-Base interactions energy: -302.834 where: short stacking energy: -118.866 Base-Backbone interact. energy: 0.896 local terms energy: -123.017040 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -32.354 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: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -608.674606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.674606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.674606 (E_RNA) where: Base-Base interactions energy: -442.371 where: short stacking energy: -175.280 Base-Backbone interact. energy: -0.000 local terms energy: -166.303624 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -603.394824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.394824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.394824 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -179.061 Base-Backbone interact. energy: -0.570 local terms energy: -165.113300 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -25.033 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: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -590.783447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.783447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.783447 (E_RNA) where: Base-Base interactions energy: -426.720 where: short stacking energy: -171.927 Base-Backbone interact. energy: 0.213 local terms energy: -164.735333 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -584.292620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.292620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.292620 (E_RNA) where: Base-Base interactions energy: -424.367 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.227 local terms energy: -159.698211 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -41.930 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: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -573.367761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.367761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.367761 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.239 local terms energy: -149.332933 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -578.303083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.303083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.303083 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.002 local terms energy: -160.821843 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -25.686 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -559.317837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.317837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.317837 (E_RNA) where: Base-Base interactions energy: -420.927 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.003 local terms energy: -138.388273 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -49.606 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: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -431.454212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.454212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.454212 (E_RNA) where: Base-Base interactions energy: -310.291 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.951 local terms energy: -120.211973 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -35.214 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: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -411.245359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.245359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.245359 (E_RNA) where: Base-Base interactions energy: -294.472 where: short stacking energy: -113.373 Base-Backbone interact. energy: 0.142 local terms energy: -116.914890 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -22.422 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: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -386.412278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.412278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.412278 (E_RNA) where: Base-Base interactions energy: -274.376 where: short stacking energy: -118.639 Base-Backbone interact. energy: -0.160 local terms energy: -111.876323 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -19.119 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: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -600.000799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.000799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.000799 (E_RNA) where: Base-Base interactions energy: -434.124 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.289 local terms energy: -166.325164 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.142 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: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -586.162853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.162853 (E_RNA) where: Base-Base interactions energy: -427.855 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.050 local terms energy: -158.505823 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -24.106 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: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -591.958046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.958046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.958046 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.654 local terms energy: -164.572235 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -588.167749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.167749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.167749 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.002 local terms energy: -158.784727 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.273 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: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -571.105605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.105605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.105605 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.001 local terms energy: -146.195986 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -25.898 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: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -563.824879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.824879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.824879 (E_RNA) where: Base-Base interactions energy: -418.594 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.548 local terms energy: -144.682396 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -572.039783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.039783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.039783 (E_RNA) where: Base-Base interactions energy: -416.240 where: short stacking energy: -173.109 Base-Backbone interact. energy: -0.062 local terms energy: -155.738102 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -45.765 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: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -442.755218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.755218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.755218 (E_RNA) where: Base-Base interactions energy: -320.800 where: short stacking energy: -135.027 Base-Backbone interact. energy: -0.149 local terms energy: -122.606442 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -429.913955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.913955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.913955 (E_RNA) where: Base-Base interactions energy: -296.662 where: short stacking energy: -128.700 Base-Backbone interact. energy: -0.832 local terms energy: -132.420255 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -36.122 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -429.846204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.846204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.846204 (E_RNA) where: Base-Base interactions energy: -323.432 where: short stacking energy: -116.969 Base-Backbone interact. energy: -0.310 local terms energy: -106.103866 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -27.025 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: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -606.055589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.055589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.055589 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.749 local terms energy: -164.046306 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -44.884 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -593.304675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.304675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.304675 (E_RNA) where: Base-Base interactions energy: -440.283 where: short stacking energy: -177.056 Base-Backbone interact. energy: -0.004 local terms energy: -154.448295 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -582.990623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.990623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.990623 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.001 local terms energy: -151.940872 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -591.607045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.607045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.607045 (E_RNA) where: Base-Base interactions energy: -425.959 where: short stacking energy: -174.943 Base-Backbone interact. energy: -0.001 local terms energy: -165.647464 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -51.983 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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -586.058377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.058377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058377 (E_RNA) where: Base-Base interactions energy: -424.387 where: short stacking energy: -173.543 Base-Backbone interact. energy: -0.329 local terms energy: -161.341822 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -570.917413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.917413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.917413 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.453 local terms energy: -143.506555 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -15.661 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: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -557.797627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.797627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.797627 (E_RNA) where: Base-Base interactions energy: -413.656 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.028 local terms energy: -144.194884 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -426.047026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.047026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.047026 (E_RNA) where: Base-Base interactions energy: -303.160 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.399 local terms energy: -122.488589 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -30.304 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: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -452.472198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.472198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.472198 (E_RNA) where: Base-Base interactions energy: -334.190 where: short stacking energy: -130.565 Base-Backbone interact. energy: -0.638 local terms energy: -117.644896 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -26.849 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: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -407.763160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.763160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.763160 (E_RNA) where: Base-Base interactions energy: -286.581 where: short stacking energy: -116.830 Base-Backbone interact. energy: -1.455 local terms energy: -119.727411 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -30.899 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: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -606.915499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.915499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.915499 (E_RNA) where: Base-Base interactions energy: -444.370 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.544 local terms energy: -162.001597 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -51.347 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -593.385373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.385373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.385373 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -174.773 Base-Backbone interact. energy: -0.330 local terms energy: -153.269712 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -576.513621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.513621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.513621 (E_RNA) where: Base-Base interactions energy: -418.229 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.029 local terms energy: -158.256299 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -42.448 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: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -596.071560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.071560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.071560 (E_RNA) where: Base-Base interactions energy: -435.154 where: short stacking energy: -175.129 Base-Backbone interact. energy: -0.001 local terms energy: -160.916701 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -25.990 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -574.943848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.943848 (E_RNA) where: Base-Base interactions energy: -421.221 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.001 local terms energy: -154.544148 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -570.650515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.650515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.650515 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.587 local terms energy: -144.593295 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -562.304293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.304293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.304293 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.243 local terms energy: -148.240857 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -17.475 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -438.128885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.128885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.128885 (E_RNA) where: Base-Base interactions energy: -314.754 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.319 local terms energy: -123.055780 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -37.387 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: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -418.156450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.156450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.156450 (E_RNA) where: Base-Base interactions energy: -280.465 where: short stacking energy: -112.507 Base-Backbone interact. energy: -0.437 local terms energy: -137.799022 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -378.304949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.304949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.304949 (E_RNA) where: Base-Base interactions energy: -270.490 where: short stacking energy: -116.026 Base-Backbone interact. energy: -0.503 local terms energy: -110.434296 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -604.287401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.287401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.287401 (E_RNA) where: Base-Base interactions energy: -442.687 where: short stacking energy: -176.117 Base-Backbone interact. energy: 0.380 local terms energy: -161.980491 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.232 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: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -588.717253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.717253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.717253 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.462 local terms energy: -159.181041 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -48.039 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: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -591.528027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.528027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.528027 (E_RNA) where: Base-Base interactions energy: -432.585 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.009 local terms energy: -158.933842 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -26.373 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: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -582.716933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.716933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.716933 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.001 local terms energy: -152.528031 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -576.176945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.176945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.176945 (E_RNA) where: Base-Base interactions energy: -418.169 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.000 local terms energy: -158.007825 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -47.888 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -560.248004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.248004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.248004 (E_RNA) where: Base-Base interactions energy: -407.883 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.181 local terms energy: -152.183730 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -44.786 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: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -549.393954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.393954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.393954 (E_RNA) where: Base-Base interactions energy: -404.617 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.495 local terms energy: -144.282064 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -425.670812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.670812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.670812 (E_RNA) where: Base-Base interactions energy: -299.289 where: short stacking energy: -126.267 Base-Backbone interact. energy: 0.680 local terms energy: -128.305187 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -422.269882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.269882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.269882 (E_RNA) where: Base-Base interactions energy: -311.196 where: short stacking energy: -137.151 Base-Backbone interact. energy: -0.366 local terms energy: -110.708332 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -32.162 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: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -399.592080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.592080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.592080 (E_RNA) where: Base-Base interactions energy: -283.053 where: short stacking energy: -110.976 Base-Backbone interact. energy: -0.518 local terms energy: -116.021795 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -21.227 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: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -604.065735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.065735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.065735 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -178.294 Base-Backbone interact. energy: -0.568 local terms energy: -159.948216 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -23.553 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: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -588.943615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.943615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.943615 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.352 local terms energy: -160.215680 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -43.456 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: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -586.609705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.609705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609705 (E_RNA) where: Base-Base interactions energy: -429.697 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.001 local terms energy: -156.911814 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -575.294336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.294336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.294336 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.001 local terms energy: -156.351777 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -572.684931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.684931 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.660 local terms energy: -141.926003 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -48.363 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: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -563.182173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.182173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.182173 (E_RNA) where: Base-Base interactions energy: -410.011 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.282 local terms energy: -152.889195 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.034 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -561.229804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.229804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.229804 (E_RNA) where: Base-Base interactions energy: -414.598 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.001 local terms energy: -146.630261 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -44.479 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: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -438.278314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.278314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.278314 (E_RNA) where: Base-Base interactions energy: -303.621 where: short stacking energy: -125.412 Base-Backbone interact. energy: -0.711 local terms energy: -134.164566 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -390.211939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.211939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.211939 (E_RNA) where: Base-Base interactions energy: -278.492 where: short stacking energy: -110.968 Base-Backbone interact. energy: -0.474 local terms energy: -111.245966 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -22.180 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: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -407.609627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.609627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.609627 (E_RNA) where: Base-Base interactions energy: -295.700 where: short stacking energy: -122.003 Base-Backbone interact. energy: 0.234 local terms energy: -112.144303 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -604.654773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.654773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.654773 (E_RNA) where: Base-Base interactions energy: -436.295 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.026 local terms energy: -168.496133 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -590.299732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.299732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.299732 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.010 local terms energy: -163.108122 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -46.797 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: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -588.855773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.855773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.855773 (E_RNA) where: Base-Base interactions energy: -439.480 where: short stacking energy: -175.266 Base-Backbone interact. energy: -0.064 local terms energy: -149.311801 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -46.992 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: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -593.337962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.337962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337962 (E_RNA) where: Base-Base interactions energy: -437.944 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.298 local terms energy: -155.095836 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -580.772510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.772510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.772510 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.122 local terms energy: -149.228901 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -565.680699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.680699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.680699 (E_RNA) where: Base-Base interactions energy: -416.015 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.152 local terms energy: -149.513902 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -43.321 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: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -551.106189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.106189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.106189 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.025 local terms energy: -134.978340 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -23.173 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -429.433863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.433863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.433863 (E_RNA) where: Base-Base interactions energy: -316.336 where: short stacking energy: -127.605 Base-Backbone interact. energy: 1.330 local terms energy: -114.428355 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -34.324 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: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -407.624828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.624828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.624828 (E_RNA) where: Base-Base interactions energy: -290.783 where: short stacking energy: -126.480 Base-Backbone interact. energy: -1.537 local terms energy: -115.305253 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -27.633 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: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -388.427840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.427840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.427840 (E_RNA) where: Base-Base interactions energy: -275.319 where: short stacking energy: -117.496 Base-Backbone interact. energy: -1.370 local terms energy: -111.739489 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -26.845 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: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -603.922727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.922727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.922727 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.001 local terms energy: -169.763990 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -594.346988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.346988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.346988 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -175.602 Base-Backbone interact. energy: -0.238 local terms energy: -155.260755 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -590.584324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.584324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.584324 (E_RNA) where: Base-Base interactions energy: -425.458 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.392 local terms energy: -164.733998 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -591.929901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.929901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.929901 (E_RNA) where: Base-Base interactions energy: -429.883 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.290 local terms energy: -161.757270 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -46.268 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: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -583.983559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.983559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.983559 (E_RNA) where: Base-Base interactions energy: -423.659 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.199 local terms energy: -160.126093 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -21.115 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: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -558.535123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.535123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.535123 (E_RNA) where: Base-Base interactions energy: -405.762 where: short stacking energy: -158.213 Base-Backbone interact. energy: -1.004 local terms energy: -151.769388 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -42.803 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: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -549.522167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.522167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.522167 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.041 local terms energy: -123.497850 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -507.231054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.231054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.231054 (E_RNA) where: Base-Base interactions energy: -379.077 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.003 local terms energy: -128.150819 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -9.675 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -46.600 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: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -419.760257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.760257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.760257 (E_RNA) where: Base-Base interactions energy: -314.197 where: short stacking energy: -132.655 Base-Backbone interact. energy: -0.248 local terms energy: -105.314955 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -405.359899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.359899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.359899 (E_RNA) where: Base-Base interactions energy: -294.110 where: short stacking energy: -127.782 Base-Backbone interact. energy: -0.319 local terms energy: -112.073015 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -609.797335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.797335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.797335 (E_RNA) where: Base-Base interactions energy: -443.610 where: short stacking energy: -176.571 Base-Backbone interact. energy: -0.000 local terms energy: -166.187188 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -50.808 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: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -585.619570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.619570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.619570 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.001 local terms energy: -158.540748 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -21.128 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: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -598.942964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.942964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.942964 (E_RNA) where: Base-Base interactions energy: -434.768 where: short stacking energy: -176.343 Base-Backbone interact. energy: -0.008 local terms energy: -164.167179 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -26.729 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: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -582.540333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.540333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.540333 (E_RNA) where: Base-Base interactions energy: -427.771 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.000 local terms energy: -154.768777 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -21.700 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: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -579.920515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.920515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.920515 (E_RNA) where: Base-Base interactions energy: -429.374 where: short stacking energy: -174.186 Base-Backbone interact. energy: -0.000 local terms energy: -150.546165 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -49.353 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -570.688982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.688982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.688982 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.114 local terms energy: -151.852835 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -552.955880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.955880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.955880 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.788 local terms energy: -134.438208 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -48.090 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: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -541.044505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.044505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.044505 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.110 local terms energy: -152.846144 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -410.980921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.980921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.980921 (E_RNA) where: Base-Base interactions energy: -299.721 where: short stacking energy: -126.378 Base-Backbone interact. energy: -0.374 local terms energy: -110.886081 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -31.363 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: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -409.119633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.119633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.119633 (E_RNA) where: Base-Base interactions energy: -301.620 where: short stacking energy: -125.396 Base-Backbone interact. energy: -0.831 local terms energy: -106.669422 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -607.592370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.592370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.592370 (E_RNA) where: Base-Base interactions energy: -438.403 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.280 local terms energy: -168.908727 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -51.807 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: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -602.009617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.009617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.009617 (E_RNA) where: Base-Base interactions energy: -441.193 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.002 local terms energy: -160.814144 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -581.260692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.260692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.260692 (E_RNA) where: Base-Base interactions energy: -417.398 where: short stacking energy: -172.306 Base-Backbone interact. energy: 1.878 local terms energy: -167.531773 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -25.908 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: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -574.323730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.323730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.323730 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.166 local terms energy: -150.297386 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -594.216537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.216537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.216537 (E_RNA) where: Base-Base interactions energy: -440.162 where: short stacking energy: -176.712 Base-Backbone interact. energy: -0.000 local terms energy: -154.054213 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -52.439 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: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -568.828382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.828382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.828382 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.002 local terms energy: -150.226236 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -548.651261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.651261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.651261 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.002 local terms energy: -143.268736 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -45.639 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: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -553.160786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.160786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.160786 (E_RNA) where: Base-Base interactions energy: -412.567 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.489 local terms energy: -140.318592 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -24.161 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: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -410.701207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.701207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.701207 (E_RNA) where: Base-Base interactions energy: -299.139 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.285 local terms energy: -111.832658 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -388.232368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.232368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.232368 (E_RNA) where: Base-Base interactions energy: -277.551 where: short stacking energy: -113.238 Base-Backbone interact. energy: -0.091 local terms energy: -110.590202 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -601.029613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.029613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.029613 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -172.991 Base-Backbone interact. energy: -1.136 local terms energy: -164.293610 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -596.893338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.893338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.893338 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.118 local terms energy: -160.624897 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -597.731695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.731695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.731695 (E_RNA) where: Base-Base interactions energy: -449.662 where: short stacking energy: -178.546 Base-Backbone interact. energy: -0.340 local terms energy: -147.729331 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -48.860 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -573.652335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.652335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.652335 (E_RNA) where: Base-Base interactions energy: -423.165 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.127 local terms energy: -150.360454 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -579.297148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.297148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.297148 (E_RNA) where: Base-Base interactions energy: -421.859 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.283 local terms energy: -157.155487 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -576.505079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.505079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.505079 (E_RNA) where: Base-Base interactions energy: -426.023 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.712 local terms energy: -149.769618 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -48.774 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -567.076109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.076109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.076109 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.122 local terms energy: -142.003532 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -22.361 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: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -549.194792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.194792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.194792 (E_RNA) where: Base-Base interactions energy: -406.063 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.015 local terms energy: -143.116693 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -20.670 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: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -429.439466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.439466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.439466 (E_RNA) where: Base-Base interactions energy: -306.592 where: short stacking energy: -125.086 Base-Backbone interact. energy: -0.713 local terms energy: -122.133722 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -33.135 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: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -401.113397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.113397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.113397 (E_RNA) where: Base-Base interactions energy: -285.615 where: short stacking energy: -111.166 Base-Backbone interact. energy: -1.066 local terms energy: -114.432305 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -29.977 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: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -599.594012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.594012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.594012 (E_RNA) where: Base-Base interactions energy: -433.988 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.281 local terms energy: -165.324601 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -46.586 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: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -608.486116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.486116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.486116 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.575 local terms energy: -165.009979 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.792 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: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -587.124410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124410 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.001 local terms energy: -152.242548 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -571.435664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.435664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.435664 (E_RNA) where: Base-Base interactions energy: -422.927 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.420 local terms energy: -149.121882 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -571.353489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.353489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.353489 (E_RNA) where: Base-Base interactions energy: -411.664 where: short stacking energy: -166.279 Base-Backbone interact. energy: 0.517 local terms energy: -160.206108 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -21.525 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -578.586095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.586095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.586095 (E_RNA) where: Base-Base interactions energy: -424.636 where: short stacking energy: -171.667 Base-Backbone interact. energy: -0.240 local terms energy: -153.709613 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -24.370 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -558.724463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.724463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.724463 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -171.502 Base-Backbone interact. energy: -0.001 local terms energy: -146.173224 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.726 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -543.965379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965379 (E_RNA) where: Base-Base interactions energy: -397.621 where: short stacking energy: -155.864 Base-Backbone interact. energy: -1.003 local terms energy: -145.341471 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -17.521 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: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -458.071944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.071944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.071944 (E_RNA) where: Base-Base interactions energy: -343.113 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.124 local terms energy: -114.834799 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -420.683166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.683166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.683166 (E_RNA) where: Base-Base interactions energy: -288.823 where: short stacking energy: -127.017 Base-Backbone interact. energy: -0.235 local terms energy: -131.625779 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -606.567569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.567569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.567569 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.290 local terms energy: -170.359022 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -27.677 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -618.397065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.397065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.397065 (E_RNA) where: Base-Base interactions energy: -446.564 where: short stacking energy: -179.399 Base-Backbone interact. energy: -0.216 local terms energy: -171.617199 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -574.424889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.424889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.424889 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.072 local terms energy: -157.573949 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -19.447 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: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -578.353910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.353910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.353910 (E_RNA) where: Base-Base interactions energy: -425.123 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.031 local terms energy: -153.200412 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -42.798 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: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -577.401490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.401490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401490 (E_RNA) where: Base-Base interactions energy: -430.942 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.747 local terms energy: -145.712544 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -558.595802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.595802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.595802 (E_RNA) where: Base-Base interactions energy: -404.292 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.076 local terms energy: -154.228593 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -46.923 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: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -545.180999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.180999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.180999 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -161.350 Base-Backbone interact. energy: 0.136 local terms energy: -126.812566 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -557.660079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.660079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.660079 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.001 local terms energy: -146.072971 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.123 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: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -475.142948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.142948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.142948 (E_RNA) where: Base-Base interactions energy: -351.820 where: short stacking energy: -146.239 Base-Backbone interact. energy: 1.216 local terms energy: -124.538741 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -39.734 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: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -415.483968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.483968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.483968 (E_RNA) where: Base-Base interactions energy: -286.958 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.151 local terms energy: -128.374650 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -26.919 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: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -613.165414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.165414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.165414 (E_RNA) where: Base-Base interactions energy: -443.540 where: short stacking energy: -178.425 Base-Backbone interact. energy: -0.002 local terms energy: -169.622894 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -50.151 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: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -585.872739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.872739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872739 (E_RNA) where: Base-Base interactions energy: -436.235 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.501 local terms energy: -149.391142 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -603.698444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.698444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.698444 (E_RNA) where: Base-Base interactions energy: -438.119 where: short stacking energy: -174.883 Base-Backbone interact. energy: -0.059 local terms energy: -165.520566 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -23.216 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: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -580.602094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.602094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.602094 (E_RNA) where: Base-Base interactions energy: -432.921 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.879 local terms energy: -146.801362 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -39.645 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: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -568.664070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.664070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.664070 (E_RNA) where: Base-Base interactions energy: -411.459 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.322 local terms energy: -156.882778 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.412 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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -553.182411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.182411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.182411 (E_RNA) where: Base-Base interactions energy: -407.921 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.007 local terms energy: -145.254076 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -41.794 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: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -562.353135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.353135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.353135 (E_RNA) where: Base-Base interactions energy: -417.295 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.245 local terms energy: -144.812807 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.935 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: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -549.019310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.019310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.019310 (E_RNA) where: Base-Base interactions energy: -401.730 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.032 local terms energy: -147.257685 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -22.778 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: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -466.984826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.984826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.984826 (E_RNA) where: Base-Base interactions energy: -340.344 where: short stacking energy: -135.264 Base-Backbone interact. energy: -0.011 local terms energy: -126.629125 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -36.534 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: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -397.824809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.824809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.824809 (E_RNA) where: Base-Base interactions energy: -279.125 where: short stacking energy: -111.023 Base-Backbone interact. energy: -0.227 local terms energy: -119.008700 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -609.181747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.181747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.181747 (E_RNA) where: Base-Base interactions energy: -449.402 where: short stacking energy: -178.606 Base-Backbone interact. energy: -0.307 local terms energy: -160.918515 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -48.311 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: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -585.017463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.017463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.017463 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.170 local terms energy: -147.447618 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -601.802784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.802784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802784 (E_RNA) where: Base-Base interactions energy: -439.504 where: short stacking energy: -177.047 Base-Backbone interact. energy: -0.002 local terms energy: -162.297014 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -49.552 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: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -580.850038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.850038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.850038 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.001 local terms energy: -151.265827 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -574.791247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.791247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.791247 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.001 local terms energy: -147.355911 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.475 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: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -554.615793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.615793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.615793 (E_RNA) where: Base-Base interactions energy: -409.910 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.022 local terms energy: -144.684114 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -43.107 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: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -569.325699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.325699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.325699 (E_RNA) where: Base-Base interactions energy: -421.221 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.350 local terms energy: -147.754574 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.400 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: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -556.305723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.305723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.305723 (E_RNA) where: Base-Base interactions energy: -419.110 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.514 local terms energy: -136.681355 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -43.545 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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -509.581242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.581242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.581242 (E_RNA) where: Base-Base interactions energy: -379.988 where: short stacking energy: -139.953 Base-Backbone interact. energy: -0.179 local terms energy: -129.414945 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -388.144828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.144828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.144828 (E_RNA) where: Base-Base interactions energy: -274.547 where: short stacking energy: -111.192 Base-Backbone interact. energy: -0.194 local terms energy: -113.404443 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -605.606121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.606121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.606121 (E_RNA) where: Base-Base interactions energy: -445.390 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.058 local terms energy: -162.503786 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -601.902918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.902918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.902918 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.141 local terms energy: -162.529723 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -594.054329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.054329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.054329 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.001 local terms energy: -160.031919 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -573.972547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.972547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.972547 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.001 local terms energy: -148.482942 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -18.143 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -586.794725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.794725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.794725 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.002 local terms energy: -157.330998 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -575.431695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.431695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.431695 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.149 local terms energy: -155.269788 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -47.991 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: 215 Temperature: 1.200000 Total energy: -556.454131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.454131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.454131 (E_RNA) where: Base-Base interactions energy: -412.021 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.226 local terms energy: -144.207359 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -42.045 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: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -540.710906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.710906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.710906 (E_RNA) where: Base-Base interactions energy: -384.771 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.297 local terms energy: -155.643156 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -41.429 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -515.597422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.597422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.597422 (E_RNA) where: Base-Base interactions energy: -385.675 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.006 local terms energy: -129.978444 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -16.632 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: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -397.420984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.420984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.420984 (E_RNA) where: Base-Base interactions energy: -281.566 where: short stacking energy: -114.564 Base-Backbone interact. energy: 0.044 local terms energy: -115.899139 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -25.025 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: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -606.779891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.779891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.779891 (E_RNA) where: Base-Base interactions energy: -442.654 where: short stacking energy: -178.875 Base-Backbone interact. energy: -0.000 local terms energy: -164.357207 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -603.503132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.503132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.503132 (E_RNA) where: Base-Base interactions energy: -442.886 where: short stacking energy: -176.087 Base-Backbone interact. energy: -0.000 local terms energy: -160.617134 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.674 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: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -583.862606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.862606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.862606 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.492 local terms energy: -154.027993 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -588.535655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.535655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.535655 (E_RNA) where: Base-Base interactions energy: -422.690 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.605 local terms energy: -165.241432 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -49.084 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: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -578.880647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.880647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.880647 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.002 local terms energy: -149.622027 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -24.516 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -571.921509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.921509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.921509 (E_RNA) where: Base-Base interactions energy: -421.337 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.130 local terms energy: -150.455216 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.897 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: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -558.100448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.100448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.100448 (E_RNA) where: Base-Base interactions energy: -399.266 where: short stacking energy: -164.575 Base-Backbone interact. energy: 0.198 local terms energy: -159.032914 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -50.007 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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -544.937056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.937056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.937056 (E_RNA) where: Base-Base interactions energy: -406.809 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.208 local terms energy: -137.919391 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -38.713 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: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -527.116336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.116336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.116336 (E_RNA) where: Base-Base interactions energy: -377.822 where: short stacking energy: -150.069 Base-Backbone interact. energy: 1.628 local terms energy: -152.639398 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -415.376627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.376627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.376627 (E_RNA) where: Base-Base interactions energy: -292.758 where: short stacking energy: -114.117 Base-Backbone interact. energy: -0.596 local terms energy: -122.023419 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -26.000 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: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -608.445776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.445776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.445776 (E_RNA) where: Base-Base interactions energy: -448.319 where: short stacking energy: -180.824 Base-Backbone interact. energy: -0.123 local terms energy: -160.460147 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -599.445516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.445516 (E_RNA) where: Base-Base interactions energy: -441.170 where: short stacking energy: -176.967 Base-Backbone interact. energy: -0.002 local terms energy: -158.274314 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -24.641 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: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -590.227109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.227109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.227109 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.001 local terms energy: -157.682817 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -581.114183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.114183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.114183 (E_RNA) where: Base-Base interactions energy: -428.757 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.290 local terms energy: -152.067222 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -20.662 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: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -579.287308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.287308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287308 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.453 local terms energy: -153.544209 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -21.275 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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -569.357669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.357669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.357669 (E_RNA) where: Base-Base interactions energy: -419.364 where: short stacking energy: -169.447 Base-Backbone interact. energy: -1.017 local terms energy: -148.976021 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.030 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: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -545.996417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.996417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.996417 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.325 local terms energy: -137.866050 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -42.503 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: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -553.201652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.201652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.201652 (E_RNA) where: Base-Base interactions energy: -409.757 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.132 local terms energy: -143.313207 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -44.638 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: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -533.627726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.627726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.627726 (E_RNA) where: Base-Base interactions energy: -404.794 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.216 local terms energy: -133.439110 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -403.692963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.692963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.692963 (E_RNA) where: Base-Base interactions energy: -282.668 where: short stacking energy: -111.221 Base-Backbone interact. energy: -0.365 local terms energy: -120.660828 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -15.429 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -609.317743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.317743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.317743 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.043 local terms energy: -171.078406 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -27.387 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -589.869124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.869124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.869124 (E_RNA) where: Base-Base interactions energy: -426.473 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.316 local terms energy: -163.079927 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -47.516 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: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -588.002766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.002766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.002766 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -172.889 Base-Backbone interact. energy: -0.160 local terms energy: -158.199097 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -25.029 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -577.656708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656708 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.001 local terms energy: -151.547213 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -23.445 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: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -565.299913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.299913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299913 (E_RNA) where: Base-Base interactions energy: -419.059 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.282 local terms energy: -145.958977 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -45.301 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: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -575.960830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.960830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.960830 (E_RNA) where: Base-Base interactions energy: -421.355 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.344 local terms energy: -154.585772 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -554.692637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.692637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.692637 (E_RNA) where: Base-Base interactions energy: -408.455 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.019 local terms energy: -146.218606 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -44.387 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: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -549.645148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.645148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.645148 (E_RNA) where: Base-Base interactions energy: -412.861 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.120 local terms energy: -136.664185 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -42.902 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: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -550.989517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.989517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.989517 (E_RNA) where: Base-Base interactions energy: -399.015 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.004 local terms energy: -152.586922 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -399.053269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.053269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.053269 (E_RNA) where: Base-Base interactions energy: -286.084 where: short stacking energy: -113.851 Base-Backbone interact. energy: -0.826 local terms energy: -112.143226 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -17.428 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: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -609.986546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.986546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.986546 (E_RNA) where: Base-Base interactions energy: -443.896 where: short stacking energy: -176.735 Base-Backbone interact. energy: -0.001 local terms energy: -166.089430 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -599.588845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.588845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.588845 (E_RNA) where: Base-Base interactions energy: -440.058 where: short stacking energy: -177.380 Base-Backbone interact. energy: -0.051 local terms energy: -159.480026 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -587.743169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.743169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.743169 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -175.494 Base-Backbone interact. energy: -0.407 local terms energy: -159.822953 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -24.370 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: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -583.069353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.069353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.069353 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.560 local terms energy: -155.226209 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -561.305389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.305389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.305389 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.635 local terms energy: -147.236277 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -41.057 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: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -577.074366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.074366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.074366 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.004 local terms energy: -157.634014 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -46.176 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: 219 Temperature: 1.200000 Total energy: -554.560476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.560476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.560476 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.245 local terms energy: -149.732866 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -47.143 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -560.487410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.487410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.487410 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.052 local terms energy: -140.197081 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -18.494 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -539.021436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.021436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.021436 (E_RNA) where: Base-Base interactions energy: -409.068 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.143 local terms energy: -131.123402 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -416.770115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.770115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.770115 (E_RNA) where: Base-Base interactions energy: -308.211 where: short stacking energy: -121.045 Base-Backbone interact. energy: -0.722 local terms energy: -107.836821 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -608.567758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.567758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.567758 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -178.496 Base-Backbone interact. energy: -0.001 local terms energy: -168.990875 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -27.417 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: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -605.970329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.970329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.970329 (E_RNA) where: Base-Base interactions energy: -444.836 where: short stacking energy: -178.828 Base-Backbone interact. energy: -0.589 local terms energy: -160.545770 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -49.626 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: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -596.123620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.123620 (E_RNA) where: Base-Base interactions energy: -434.933 where: short stacking energy: -173.389 Base-Backbone interact. energy: -0.000 local terms energy: -161.872051 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -580.994115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.994115 (E_RNA) where: Base-Base interactions energy: -423.572 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.510 local terms energy: -158.308398 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -579.143613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.143613 (E_RNA) where: Base-Base interactions energy: -427.222 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.588 local terms energy: -151.333235 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -22.805 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: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -564.394203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.394203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.394203 (E_RNA) where: Base-Base interactions energy: -414.770 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.724 local terms energy: -148.900092 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -43.605 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: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -559.596892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.596892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.596892 (E_RNA) where: Base-Base interactions energy: -416.766 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.417 local terms energy: -142.413940 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -46.277 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: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -551.498104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.498104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.498104 (E_RNA) where: Base-Base interactions energy: -414.563 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.006 local terms energy: -136.929199 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -41.764 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: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -543.538799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.538799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.538799 (E_RNA) where: Base-Base interactions energy: -408.215 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.004 local terms energy: -135.319546 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -19.198 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: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -420.747134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.747134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.747134 (E_RNA) where: Base-Base interactions energy: -312.708 where: short stacking energy: -123.669 Base-Backbone interact. energy: -0.104 local terms energy: -107.935785 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -612.328386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.328386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.328386 (E_RNA) where: Base-Base interactions energy: -449.380 where: short stacking energy: -177.599 Base-Backbone interact. energy: -0.670 local terms energy: -162.278436 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.899 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: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -595.074761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.074761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.074761 (E_RNA) where: Base-Base interactions energy: -436.135 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.004 local terms energy: -158.935861 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -50.730 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -588.666306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.666306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.666306 (E_RNA) where: Base-Base interactions energy: -428.926 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.103 local terms energy: -159.637413 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -22.656 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: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -585.042573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.042573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.042573 (E_RNA) where: Base-Base interactions energy: -429.802 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.007 local terms energy: -155.328672 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -571.212660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.212660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.212660 (E_RNA) where: Base-Base interactions energy: -411.986 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.039 local terms energy: -159.187538 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -569.785720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.785720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.785720 (E_RNA) where: Base-Base interactions energy: -417.530 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.724 local terms energy: -151.531558 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -22.374 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -557.181803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.181803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.181803 (E_RNA) where: Base-Base interactions energy: -415.140 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.159 local terms energy: -141.882968 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -548.226390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.226390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.226390 (E_RNA) where: Base-Base interactions energy: -391.482 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.591 local terms energy: -156.152819 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -536.604523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.604523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.604523 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.216 local terms energy: -141.626577 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -20.979 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -457.598385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.598385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.598385 (E_RNA) where: Base-Base interactions energy: -334.251 where: short stacking energy: -128.593 Base-Backbone interact. energy: -0.243 local terms energy: -123.104136 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -32.824 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: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -600.190992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.190992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.190992 (E_RNA) where: Base-Base interactions energy: -444.084 where: short stacking energy: -173.963 Base-Backbone interact. energy: -0.123 local terms energy: -155.984669 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.138 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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -602.245594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.245594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.245594 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -178.786 Base-Backbone interact. energy: -0.591 local terms energy: -163.278006 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -575.326384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.326384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.326384 (E_RNA) where: Base-Base interactions energy: -426.278 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.216 local terms energy: -148.832025 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -49.506 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: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -580.824038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.824038 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -164.237 Base-Backbone interact. energy: -1.647 local terms energy: -154.003851 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -23.331 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: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -551.212467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.212467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.212467 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -161.792 Base-Backbone interact. energy: 1.660 local terms energy: -142.247206 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -569.859292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.859292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.859292 (E_RNA) where: Base-Base interactions energy: -419.658 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.231 local terms energy: -149.969984 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -19.465 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -554.469316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.469316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.469316 (E_RNA) where: Base-Base interactions energy: -408.948 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.003 local terms energy: -145.518382 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -47.369 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: 222 Temperature: 1.250000 Total energy: -572.919658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.919658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919658 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -172.753 Base-Backbone interact. energy: -0.630 local terms energy: -154.595734 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -501.589580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.589580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.589580 (E_RNA) where: Base-Base interactions energy: -375.803 where: short stacking energy: -139.624 Base-Backbone interact. energy: 0.183 local terms energy: -125.970294 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -38.200 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: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -524.386133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.386133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.386133 (E_RNA) where: Base-Base interactions energy: -394.186 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.579 local terms energy: -129.620788 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -40.804 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: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -601.887033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.887033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.887033 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.001 local terms energy: -168.065412 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -26.117 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: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -608.896900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.896900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.896900 (E_RNA) where: Base-Base interactions energy: -448.242 where: short stacking energy: -176.958 Base-Backbone interact. energy: -0.011 local terms energy: -161.236037 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -25.106 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: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -585.131531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.131531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131531 (E_RNA) where: Base-Base interactions energy: -435.781 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.550 local terms energy: -148.800106 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -582.159324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.159324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.159324 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.062 local terms energy: -161.312437 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -582.298597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298597 (E_RNA) where: Base-Base interactions energy: -430.314 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.814 local terms energy: -151.171195 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -19.149 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -556.300202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.300202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.300202 (E_RNA) where: Base-Base interactions energy: -416.495 where: short stacking energy: -159.634 Base-Backbone interact. energy: 0.173 local terms energy: -140.721663 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -548.401872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.401872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.401872 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.276 local terms energy: -135.545324 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -43.797 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: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -518.902702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.902702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.902702 (E_RNA) where: Base-Base interactions energy: -383.616 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.351 local terms energy: -134.935891 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -35.795 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: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -543.927984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.927984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.927984 (E_RNA) where: Base-Base interactions energy: -414.248 where: short stacking energy: -164.942 Base-Backbone interact. energy: 0.547 local terms energy: -130.226424 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -46.329 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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -526.517763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.517763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.517763 (E_RNA) where: Base-Base interactions energy: -389.545 where: short stacking energy: -153.425 Base-Backbone interact. energy: -0.642 local terms energy: -136.331452 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -600.437637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.437637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.437637 (E_RNA) where: Base-Base interactions energy: -434.869 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.001 local terms energy: -165.567955 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -605.458397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.458397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.458397 (E_RNA) where: Base-Base interactions energy: -441.158 where: short stacking energy: -171.897 Base-Backbone interact. energy: -0.157 local terms energy: -164.143397 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -27.428 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: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -589.775018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.775018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.775018 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -171.469 Base-Backbone interact. energy: -0.003 local terms energy: -159.117312 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.492 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -572.882275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.882275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.882275 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.063 local terms energy: -151.630746 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -562.080182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.080182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.080182 (E_RNA) where: Base-Base interactions energy: -413.655 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.587 local terms energy: -147.838387 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -42.705 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: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -564.535013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.535013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.535013 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.227 local terms energy: -150.393960 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -24.469 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -523.962840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.962840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.962840 (E_RNA) where: Base-Base interactions energy: -382.106 where: short stacking energy: -144.091 Base-Backbone interact. energy: 0.275 local terms energy: -142.131735 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -39.744 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: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -550.237182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.237182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.237182 (E_RNA) where: Base-Base interactions energy: -415.954 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.187 local terms energy: -134.338702 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -517.120054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.120054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.120054 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -153.019 Base-Backbone interact. energy: -0.164 local terms energy: -117.365504 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -40.347 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: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -513.300156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.300156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.300156 (E_RNA) where: Base-Base interactions energy: -381.107 where: short stacking energy: -141.274 Base-Backbone interact. energy: -0.692 local terms energy: -131.501231 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -39.442 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: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -606.837951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.837951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.837951 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.239 local terms energy: -169.748349 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -601.769699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.769699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.769699 (E_RNA) where: Base-Base interactions energy: -432.224 where: short stacking energy: -173.526 Base-Backbone interact. energy: -0.701 local terms energy: -168.845056 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -587.071647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.071647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.071647 (E_RNA) where: Base-Base interactions energy: -424.571 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.008 local terms energy: -163.937775 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -46.041 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: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -572.468120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.468120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.468120 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.017 local terms energy: -144.229222 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -45.153 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: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -569.367524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.367524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.367524 (E_RNA) where: Base-Base interactions energy: -417.621 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.003 local terms energy: -151.743472 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -565.259679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.259679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.259679 (E_RNA) where: Base-Base interactions energy: -419.368 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.009 local terms energy: -145.882296 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -45.173 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -544.279017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.279017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.279017 (E_RNA) where: Base-Base interactions energy: -399.647 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.612 local terms energy: -144.020294 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.641 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: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -541.074627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.074627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.074627 (E_RNA) where: Base-Base interactions energy: -400.876 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.034 local terms energy: -140.164787 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -534.965395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.965395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.965395 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -154.360 Base-Backbone interact. energy: -0.018 local terms energy: -137.480111 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -42.955 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: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -535.675629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.675629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.675629 (E_RNA) where: Base-Base interactions energy: -394.895 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.042 local terms energy: -140.739463 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -42.979 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: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -612.770399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.770399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.770399 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -178.560 Base-Backbone interact. energy: -0.001 local terms energy: -170.185969 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -596.991035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.991035 (E_RNA) where: Base-Base interactions energy: -439.769 where: short stacking energy: -176.200 Base-Backbone interact. energy: -0.005 local terms energy: -157.217096 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -585.185945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.185945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.185945 (E_RNA) where: Base-Base interactions energy: -431.501 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.554 local terms energy: -153.130973 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -574.956527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.956527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956527 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -165.923 Base-Backbone interact. energy: -1.066 local terms energy: -154.122751 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -44.775 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: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -574.371969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.371969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.371969 (E_RNA) where: Base-Base interactions energy: -417.686 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.019 local terms energy: -156.666546 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.123 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: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -541.635582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.635582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.635582 (E_RNA) where: Base-Base interactions energy: -390.794 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.260 local terms energy: -150.581702 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -544.387162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.387162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.387162 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.334 local terms energy: -130.950263 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -529.169126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.169126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.169126 (E_RNA) where: Base-Base interactions energy: -390.633 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.041 local terms energy: -138.495030 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -40.164 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -555.565993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.565993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.565993 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.002 local terms energy: -141.630415 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -524.538529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.538529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.538529 (E_RNA) where: Base-Base interactions energy: -389.442 where: short stacking energy: -147.537 Base-Backbone interact. energy: -0.194 local terms energy: -134.902623 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -22.515 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: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -608.339213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.339213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.339213 (E_RNA) where: Base-Base interactions energy: -443.268 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.337 local terms energy: -164.734173 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -602.667311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.667311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667311 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -175.907 Base-Backbone interact. energy: -0.614 local terms energy: -166.086590 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -584.054964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.054964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054964 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.001 local terms energy: -161.988361 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -576.020684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.020684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.020684 (E_RNA) where: Base-Base interactions energy: -426.094 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.000 local terms energy: -149.926173 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -45.364 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: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -572.623697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.623697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.623697 (E_RNA) where: Base-Base interactions energy: -424.325 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.275 local terms energy: -149.271488 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -539.936537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.936537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.936537 (E_RNA) where: Base-Base interactions energy: -388.715 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.469 local terms energy: -150.753083 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -551.657764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.657764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.657764 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.048 local terms energy: -146.559367 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -521.516350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.516350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.516350 (E_RNA) where: Base-Base interactions energy: -379.152 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.747 local terms energy: -141.617239 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -40.538 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: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -528.705804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.705804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.705804 (E_RNA) where: Base-Base interactions energy: -382.076 where: short stacking energy: -151.813 Base-Backbone interact. energy: -1.149 local terms energy: -145.481630 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.726 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: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -527.148140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.148140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.148140 (E_RNA) where: Base-Base interactions energy: -401.540 where: short stacking energy: -159.933 Base-Backbone interact. energy: 0.691 local terms energy: -126.298755 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -19.768 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: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -602.808750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.808750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.808750 (E_RNA) where: Base-Base interactions energy: -441.358 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.620 local terms energy: -160.831179 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -22.080 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: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -594.665211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.665211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.665211 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.689 local terms energy: -160.401532 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -22.179 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: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -593.524779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.524779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.524779 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.001 local terms energy: -159.190498 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -24.083 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -580.928537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.928537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.928537 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -166.990 Base-Backbone interact. energy: 0.278 local terms energy: -148.377747 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.767 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: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -565.877002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.877002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.877002 (E_RNA) where: Base-Base interactions energy: -409.665 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.295 local terms energy: -161.168010 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -543.109482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.109482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.109482 (E_RNA) where: Base-Base interactions energy: -397.786 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.002 local terms energy: -145.744029 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -21.277 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: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -548.222657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.222657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.222657 (E_RNA) where: Base-Base interactions energy: -406.431 where: short stacking energy: -156.967 Base-Backbone interact. energy: 1.474 local terms energy: -143.265745 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -18.724 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -555.067922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.067922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.067922 (E_RNA) where: Base-Base interactions energy: -408.458 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.044 local terms energy: -146.566043 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -48.301 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: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -548.170339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.170339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.170339 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.008 local terms energy: -146.925756 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -509.066725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.066725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.066725 (E_RNA) where: Base-Base interactions energy: -378.419 where: short stacking energy: -147.104 Base-Backbone interact. energy: 0.035 local terms energy: -130.683014 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -36.122 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: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -601.604643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.604643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.604643 (E_RNA) where: Base-Base interactions energy: -449.439 where: short stacking energy: -175.327 Base-Backbone interact. energy: -0.057 local terms energy: -152.108433 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -599.848404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.848404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.848404 (E_RNA) where: Base-Base interactions energy: -437.494 where: short stacking energy: -173.728 Base-Backbone interact. energy: 0.047 local terms energy: -162.401501 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -588.194396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.194396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.194396 (E_RNA) where: Base-Base interactions energy: -433.782 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.003 local terms energy: -154.409285 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -575.223734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.223734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.223734 (E_RNA) where: Base-Base interactions energy: -430.074 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.022 local terms energy: -145.632030 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -559.489827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.489827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.489827 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.080 local terms energy: -148.819312 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -561.432073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.432073 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.844 local terms energy: -138.089196 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -44.332 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: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -544.803929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.803929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.803929 (E_RNA) where: Base-Base interactions energy: -408.085 where: short stacking energy: -156.327 Base-Backbone interact. energy: -1.201 local terms energy: -138.648389 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -19.014 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: 3.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -531.539847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.539847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.539847 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.095 local terms energy: -137.957662 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -542.272198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.272198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.272198 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.001 local terms energy: -139.560163 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.091 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: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -534.588546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.588546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.588546 (E_RNA) where: Base-Base interactions energy: -399.184 where: short stacking energy: -156.608 Base-Backbone interact. energy: 0.381 local terms energy: -136.700346 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -11.225 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: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -606.673714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.673714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.673714 (E_RNA) where: Base-Base interactions energy: -447.417 where: short stacking energy: -177.601 Base-Backbone interact. energy: -0.004 local terms energy: -159.252842 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -28.800 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: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -594.784619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.784619 (E_RNA) where: Base-Base interactions energy: -433.488 where: short stacking energy: -174.661 Base-Backbone interact. energy: -0.001 local terms energy: -162.348887 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -587.622287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.622287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.622287 (E_RNA) where: Base-Base interactions energy: -431.909 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.047 local terms energy: -155.665710 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -21.487 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -579.806802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.806802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.806802 (E_RNA) where: Base-Base interactions energy: -427.220 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.415 local terms energy: -152.171653 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -22.046 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -573.944523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.944523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.944523 (E_RNA) where: Base-Base interactions energy: -417.855 where: short stacking energy: -164.539 Base-Backbone interact. energy: 1.543 local terms energy: -157.632027 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -23.830 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -537.899180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.899180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.899180 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -150.239 Base-Backbone interact. energy: -0.759 local terms energy: -133.724962 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -545.880854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.880854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.880854 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.799 local terms energy: -149.382044 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -42.330 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: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -547.125574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.125574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.125574 (E_RNA) where: Base-Base interactions energy: -409.584 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.046 local terms energy: -137.496101 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -12.093 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: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -525.077593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.077593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.077593 (E_RNA) where: Base-Base interactions energy: -401.884 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.012 local terms energy: -124.034615 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -518.974290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.974290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.974290 (E_RNA) where: Base-Base interactions energy: -398.018 where: short stacking energy: -153.491 Base-Backbone interact. energy: -0.028 local terms energy: -120.928217 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -41.921 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: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -601.740567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.740567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.740567 (E_RNA) where: Base-Base interactions energy: -441.625 where: short stacking energy: -178.113 Base-Backbone interact. energy: 0.584 local terms energy: -160.699698 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -48.482 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -596.938100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.938100 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.642 local terms energy: -160.145964 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.750 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -591.404645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.404645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.404645 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.290 local terms energy: -163.050256 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -584.034774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.034774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.034774 (E_RNA) where: Base-Base interactions energy: -436.335 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.004 local terms energy: -147.695866 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -50.338 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: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -580.767646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.767646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.767646 (E_RNA) where: Base-Base interactions energy: -428.288 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.005 local terms energy: -152.474359 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -25.245 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: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -567.093575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.093575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.093575 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.582 local terms energy: -145.199821 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.571 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: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -520.574627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.574627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.574627 (E_RNA) where: Base-Base interactions energy: -384.223 where: short stacking energy: -150.153 Base-Backbone interact. energy: -0.145 local terms energy: -138.917192 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -547.477245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.477245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.477245 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.008 local terms energy: -133.536083 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -513.013393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.013393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.013393 (E_RNA) where: Base-Base interactions energy: -389.027 where: short stacking energy: -150.009 Base-Backbone interact. energy: -0.051 local terms energy: -123.935869 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -39.399 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: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -526.659798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.659798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.659798 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -154.431 Base-Backbone interact. energy: 0.514 local terms energy: -143.493460 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -43.170 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: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -606.853649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.853649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.853649 (E_RNA) where: Base-Base interactions energy: -434.715 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.122 local terms energy: -172.017263 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -27.738 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: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -605.260349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.260349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.260349 (E_RNA) where: Base-Base interactions energy: -441.987 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.282 local terms energy: -162.991917 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -45.730 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: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -594.660522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.660522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.660522 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.004 local terms energy: -158.535347 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -577.897250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.897250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.897250 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.009 local terms energy: -159.280602 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -579.370006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.370006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.370006 (E_RNA) where: Base-Base interactions energy: -427.864 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.055 local terms energy: -151.451297 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -24.894 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: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -570.151953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.151953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.151953 (E_RNA) where: Base-Base interactions energy: -413.052 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.001 local terms energy: -157.098300 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -48.267 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: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -552.546033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.546033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.546033 (E_RNA) where: Base-Base interactions energy: -415.404 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.207 local terms energy: -136.935302 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -45.059 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: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -489.197737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.197737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.197737 (E_RNA) where: Base-Base interactions energy: -367.917 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.184 local terms energy: -121.096188 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -506.667413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.667413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.667413 (E_RNA) where: Base-Base interactions energy: -377.581 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.003 local terms energy: -129.648972 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -508.525725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.525725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.525725 (E_RNA) where: Base-Base interactions energy: -383.847 where: short stacking energy: -143.622 Base-Backbone interact. energy: -0.073 local terms energy: -124.606195 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -42.064 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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -613.732779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.732779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.732779 (E_RNA) where: Base-Base interactions energy: -441.708 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.000 local terms energy: -172.024518 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -50.552 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -593.323247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.323247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.323247 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -174.003 Base-Backbone interact. energy: -0.001 local terms energy: -155.493923 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -45.468 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -595.757252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.757252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.757252 (E_RNA) where: Base-Base interactions energy: -433.227 where: short stacking energy: -174.812 Base-Backbone interact. energy: -0.010 local terms energy: -162.520282 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -26.345 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -579.674978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.674978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.674978 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.041 local terms energy: -150.932273 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -569.210034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.210034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.210034 (E_RNA) where: Base-Base interactions energy: -423.670 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.123 local terms energy: -145.416333 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -568.767681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.767681 (E_RNA) where: Base-Base interactions energy: -423.257 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.042 local terms energy: -145.468335 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -22.863 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -558.007864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.007864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.007864 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.284 local terms energy: -140.349422 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -44.239 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: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -525.361839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.361839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.361839 (E_RNA) where: Base-Base interactions energy: -383.032 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.062 local terms energy: -142.267331 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -42.352 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: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -495.769239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.769239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.769239 (E_RNA) where: Base-Base interactions energy: -359.522 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.106 local terms energy: -136.207108 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -538.520096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.520096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.520096 (E_RNA) where: Base-Base interactions energy: -401.045 where: short stacking energy: -146.461 Base-Backbone interact. energy: -0.052 local terms energy: -137.423562 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -44.011 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: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -596.701347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.701347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.701347 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.201 local terms energy: -160.558517 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -44.696 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -596.240581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.240581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.240581 (E_RNA) where: Base-Base interactions energy: -435.842 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.001 local terms energy: -160.397923 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -23.923 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: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -591.856963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.856963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.856963 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.299 local terms energy: -166.858836 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -26.736 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: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -585.635211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.635211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635211 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.001 local terms energy: -160.280510 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.007 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: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -564.488310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.488310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.488310 (E_RNA) where: Base-Base interactions energy: -416.394 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.029 local terms energy: -148.065171 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -561.982732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.982732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.982732 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.177 local terms energy: -140.624334 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.143 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: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -556.272139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.272139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.272139 (E_RNA) where: Base-Base interactions energy: -404.390 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.243 local terms energy: -152.623428 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -539.630354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.630354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.630354 (E_RNA) where: Base-Base interactions energy: -399.550 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.129 local terms energy: -139.951764 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -42.294 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -536.369741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.369741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.369741 (E_RNA) where: Base-Base interactions energy: -393.204 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.250 local terms energy: -142.915745 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -42.199 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: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -477.822444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.822444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.822444 (E_RNA) where: Base-Base interactions energy: -358.260 where: short stacking energy: -142.446 Base-Backbone interact. energy: -0.796 local terms energy: -118.766227 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -36.811 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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -609.822858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.822858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.822858 (E_RNA) where: Base-Base interactions energy: -444.832 where: short stacking energy: -174.491 Base-Backbone interact. energy: -0.669 local terms energy: -164.321934 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -597.394665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.394665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.394665 (E_RNA) where: Base-Base interactions energy: -438.754 where: short stacking energy: -177.399 Base-Backbone interact. energy: -0.280 local terms energy: -158.901428 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -582.541348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.541348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.541348 (E_RNA) where: Base-Base interactions energy: -427.087 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.140 local terms energy: -155.313848 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -26.013 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: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -564.378675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.378675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.378675 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -165.828 Base-Backbone interact. energy: 0.116 local terms energy: -142.010183 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -564.044327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.044327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.044327 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.365 local terms energy: -144.500800 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -46.637 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: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -561.420670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.420670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.420670 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.241 local terms energy: -147.046947 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -47.795 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -548.410488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.410488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.410488 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.217 local terms energy: -140.554685 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -540.340293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.340293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.340293 (E_RNA) where: Base-Base interactions energy: -413.338 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.008 local terms energy: -126.995145 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -41.954 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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -537.034613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.034613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.034613 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.452 local terms energy: -136.776804 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.720 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: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -474.977548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.977548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.977548 (E_RNA) where: Base-Base interactions energy: -351.090 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.263 local terms energy: -123.624605 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -31.809 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: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -606.543417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.543417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.543417 (E_RNA) where: Base-Base interactions energy: -448.960 where: short stacking energy: -181.529 Base-Backbone interact. energy: -0.612 local terms energy: -157.268470 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -23.859 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: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -592.329774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.329774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.329774 (E_RNA) where: Base-Base interactions energy: -437.781 where: short stacking energy: -176.497 Base-Backbone interact. energy: -0.000 local terms energy: -155.368686 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -579.777380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.777380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.777380 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.496 local terms energy: -143.698076 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -45.533 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: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -575.621913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.621913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.621913 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.001 local terms energy: -147.276749 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -544.437110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.437110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.437110 (E_RNA) where: Base-Base interactions energy: -410.654 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.048 local terms energy: -133.735683 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -42.879 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: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -554.972175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.972175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.972175 (E_RNA) where: Base-Base interactions energy: -412.740 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.229 local terms energy: -142.002717 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -44.081 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: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -561.356150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.356150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.356150 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.441 local terms energy: -148.751852 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -43.678 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: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -533.615223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.615223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.615223 (E_RNA) where: Base-Base interactions energy: -398.163 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.120 local terms energy: -136.893423 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -533.054602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.054602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.054602 (E_RNA) where: Base-Base interactions energy: -397.250 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.861 local terms energy: -134.943594 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -44.639 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: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -466.977707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.977707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.977707 (E_RNA) where: Base-Base interactions energy: -354.743 where: short stacking energy: -135.318 Base-Backbone interact. energy: -0.072 local terms energy: -112.162958 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -33.925 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: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -602.103032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.103032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.103032 (E_RNA) where: Base-Base interactions energy: -438.418 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.015 local terms energy: -163.948444 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -597.012297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.012297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.012297 (E_RNA) where: Base-Base interactions energy: -442.260 where: short stacking energy: -177.979 Base-Backbone interact. energy: -0.003 local terms energy: -154.749281 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -26.739 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -587.814188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.814188 (E_RNA) where: Base-Base interactions energy: -439.425 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.014 local terms energy: -148.375145 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -21.418 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -586.066041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.066041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.066041 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -176.616 Base-Backbone interact. energy: -0.001 local terms energy: -155.476590 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -573.701820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.701820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.701820 (E_RNA) where: Base-Base interactions energy: -422.211 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.025 local terms energy: -151.466487 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.575 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: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -562.980367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.980367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.980367 (E_RNA) where: Base-Base interactions energy: -414.185 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.828 local terms energy: -148.211487 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -543.815463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.815463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.815463 (E_RNA) where: Base-Base interactions energy: -411.983 where: short stacking energy: -157.904 Base-Backbone interact. energy: 0.273 local terms energy: -132.105610 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -545.019786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.019786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.019786 (E_RNA) where: Base-Base interactions energy: -404.268 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.676 local terms energy: -140.076355 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -16.062 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -536.594069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.594069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.594069 (E_RNA) where: Base-Base interactions energy: -398.467 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.374 local terms energy: -138.642533 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -18.655 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: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -496.384719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.384719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.384719 (E_RNA) where: Base-Base interactions energy: -365.553 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.070 local terms energy: -131.507435 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -598.996736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.996736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.996736 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -175.993 Base-Backbone interact. energy: 2.513 local terms energy: -169.865984 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -50.131 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: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -612.420380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.420380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.420380 (E_RNA) where: Base-Base interactions energy: -445.068 where: short stacking energy: -177.848 Base-Backbone interact. energy: -0.002 local terms energy: -168.471746 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -594.998516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.998516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.998516 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -174.455 Base-Backbone interact. energy: -0.324 local terms energy: -166.280135 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.192 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: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -571.379806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.379806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.379806 (E_RNA) where: Base-Base interactions energy: -423.153 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.005 local terms energy: -150.768156 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -581.005199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.005199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005199 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.003 local terms energy: -158.910576 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.792 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: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -571.610557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.610557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.610557 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.058 local terms energy: -149.311418 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.107 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: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -556.514920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.514920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.514920 (E_RNA) where: Base-Base interactions energy: -415.838 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.017 local terms energy: -140.659505 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -46.368 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: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -553.183434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.183434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.183434 (E_RNA) where: Base-Base interactions energy: -405.059 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.270 local terms energy: -147.854423 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -542.177632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.177632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.177632 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.114 local terms energy: -131.691178 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -491.633008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.633008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.633008 (E_RNA) where: Base-Base interactions energy: -366.474 where: short stacking energy: -138.746 Base-Backbone interact. energy: -0.730 local terms energy: -124.428734 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -614.033376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.033376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.033376 (E_RNA) where: Base-Base interactions energy: -446.479 where: short stacking energy: -176.663 Base-Backbone interact. energy: -0.496 local terms energy: -167.059224 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -608.358958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.358958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.358958 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -171.624 Base-Backbone interact. energy: -0.158 local terms energy: -167.253012 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -593.364369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.364369 (E_RNA) where: Base-Base interactions energy: -435.071 where: short stacking energy: -174.147 Base-Backbone interact. energy: -0.127 local terms energy: -158.187160 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -26.276 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: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -584.205575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.205575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.205575 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -175.294 Base-Backbone interact. energy: -0.290 local terms energy: -149.788911 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -575.252005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.252005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.252005 (E_RNA) where: Base-Base interactions energy: -418.179 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.926 local terms energy: -156.147367 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -26.434 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -563.579917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.579917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.579917 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.000 local terms energy: -148.802764 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -49.561 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: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -569.110520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.110520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110520 (E_RNA) where: Base-Base interactions energy: -415.674 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.069 local terms energy: -153.368346 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.114 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -554.219750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.219750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.219750 (E_RNA) where: Base-Base interactions energy: -415.199 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.182 local terms energy: -138.838438 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -42.528 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -538.820182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.820182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.820182 (E_RNA) where: Base-Base interactions energy: -402.662 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.116 local terms energy: -136.613123 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -437.684730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.684730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.684730 (E_RNA) where: Base-Base interactions energy: -326.872 where: short stacking energy: -126.404 Base-Backbone interact. energy: -0.114 local terms energy: -110.698941 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -26.355 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: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -610.486653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.486653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.486653 (E_RNA) where: Base-Base interactions energy: -454.828 where: short stacking energy: -178.012 Base-Backbone interact. energy: -0.468 local terms energy: -155.189883 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -21.297 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -600.773377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.773377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.773377 (E_RNA) where: Base-Base interactions energy: -436.386 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.430 local terms energy: -163.957329 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -585.434648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.434648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.434648 (E_RNA) where: Base-Base interactions energy: -440.452 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.026 local terms energy: -144.956433 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -598.959624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.959624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.959624 (E_RNA) where: Base-Base interactions energy: -442.161 where: short stacking energy: -178.574 Base-Backbone interact. energy: -0.910 local terms energy: -155.888353 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -582.156570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.156570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.156570 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -170.564 Base-Backbone interact. energy: -0.212 local terms energy: -148.471563 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -570.655980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.655980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.655980 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -165.346 Base-Backbone interact. energy: 1.226 local terms energy: -146.864665 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.007 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: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -553.854717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.854717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.854717 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.003 local terms energy: -148.814561 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -556.430112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.430112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430112 (E_RNA) where: Base-Base interactions energy: -407.797 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.561 local terms energy: -148.071531 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -45.637 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: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -537.196124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.196124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.196124 (E_RNA) where: Base-Base interactions energy: -398.394 where: short stacking energy: -152.030 Base-Backbone interact. energy: -0.307 local terms energy: -138.495563 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -44.959 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -454.297618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.297618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.297618 (E_RNA) where: Base-Base interactions energy: -336.265 where: short stacking energy: -125.272 Base-Backbone interact. energy: -0.253 local terms energy: -117.779714 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -604.675501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.675501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.675501 (E_RNA) where: Base-Base interactions energy: -440.398 where: short stacking energy: -171.725 Base-Backbone interact. energy: -0.005 local terms energy: -164.272511 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -30.050 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: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -601.703254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.703254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.703254 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.001 local terms energy: -166.759413 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -584.695952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.695952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.695952 (E_RNA) where: Base-Base interactions energy: -431.051 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.397 local terms energy: -153.570225 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -588.059782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.059782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.059782 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -169.878 Base-Backbone interact. energy: -1.366 local terms energy: -158.379172 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -583.754394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.754394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.754394 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.271 local terms energy: -163.256431 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -566.376453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.376453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.376453 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.000 local terms energy: -148.254578 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.972 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -541.246628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.246628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.246628 (E_RNA) where: Base-Base interactions energy: -405.306 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.165 local terms energy: -135.775903 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -544.719618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.719618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.719618 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.004 local terms energy: -132.696184 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -19.443 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -538.206285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.206285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.206285 (E_RNA) where: Base-Base interactions energy: -399.698 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.610 local terms energy: -137.898245 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -466.263240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.263240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.263240 (E_RNA) where: Base-Base interactions energy: -356.883 where: short stacking energy: -136.417 Base-Backbone interact. energy: -0.508 local terms energy: -108.872365 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -25.413 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -604.163662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.163662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.163662 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -173.897 Base-Backbone interact. energy: -0.006 local terms energy: -166.897274 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -597.934997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.934997 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.001 local terms energy: -164.137265 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -593.572253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.572253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.572253 (E_RNA) where: Base-Base interactions energy: -426.036 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.263 local terms energy: -167.273836 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -578.848862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.848862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.848862 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -162.956 Base-Backbone interact. energy: -1.421 local terms energy: -154.872044 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -587.909698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.909698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.909698 (E_RNA) where: Base-Base interactions energy: -425.529 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.391 local terms energy: -161.989653 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -566.993982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.993982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.993982 (E_RNA) where: Base-Base interactions energy: -413.714 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.631 local terms energy: -152.649246 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -21.262 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: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -554.175888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.175888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.175888 (E_RNA) where: Base-Base interactions energy: -412.350 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.001 local terms energy: -141.985296 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -544.692818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.692818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.692818 (E_RNA) where: Base-Base interactions energy: -406.614 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.001 local terms energy: -138.077791 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -15.194 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: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -564.356339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.356339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.356339 (E_RNA) where: Base-Base interactions energy: -425.158 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.001 local terms energy: -139.197534 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -46.237 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: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -462.947000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.947000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.947000 (E_RNA) where: Base-Base interactions energy: -348.892 where: short stacking energy: -130.530 Base-Backbone interact. energy: -0.807 local terms energy: -113.248139 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -602.038599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.038599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.038599 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.001 local terms energy: -168.623453 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -593.740775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.740775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.740775 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -174.611 Base-Backbone interact. energy: -0.002 local terms energy: -158.883584 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -585.366466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.366466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.366466 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.065 local terms energy: -149.648358 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -583.052114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.052114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.052114 (E_RNA) where: Base-Base interactions energy: -442.161 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.167 local terms energy: -141.900766 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -569.618963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.618963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.618963 (E_RNA) where: Base-Base interactions energy: -415.031 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.004 local terms energy: -154.584448 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -562.446169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.446169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.446169 (E_RNA) where: Base-Base interactions energy: -411.516 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.001 local terms energy: -150.929699 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -44.152 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: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -560.821070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.821070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.821070 (E_RNA) where: Base-Base interactions energy: -416.536 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.340 local terms energy: -143.945843 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -566.370709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.370709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.370709 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.076 local terms energy: -140.809514 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -48.697 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: 243 Temperature: 1.300000 Total energy: -532.174111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.174111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.174111 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.351 local terms energy: -128.543435 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -409.042445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.042445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.042445 (E_RNA) where: Base-Base interactions energy: -298.650 where: short stacking energy: -132.639 Base-Backbone interact. energy: 1.475 local terms energy: -111.867785 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -599.614804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.614804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.614804 (E_RNA) where: Base-Base interactions energy: -447.116 where: short stacking energy: -176.781 Base-Backbone interact. energy: -0.022 local terms energy: -152.913771 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.160 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: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -607.531384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.531384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.531384 (E_RNA) where: Base-Base interactions energy: -439.229 where: short stacking energy: -174.638 Base-Backbone interact. energy: -0.621 local terms energy: -168.143854 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -594.905249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.905249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.905249 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.012 local terms energy: -167.936999 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -22.539 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: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -586.541203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.541203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.541203 (E_RNA) where: Base-Base interactions energy: -437.816 where: short stacking energy: -173.165 Base-Backbone interact. energy: 0.311 local terms energy: -149.592033 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -578.606590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.606590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.606590 (E_RNA) where: Base-Base interactions energy: -431.442 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.000 local terms energy: -147.377943 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -21.398 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: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -570.346040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.346040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346040 (E_RNA) where: Base-Base interactions energy: -417.067 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.621 local terms energy: -152.657449 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -566.940322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.940322 (E_RNA) where: Base-Base interactions energy: -424.237 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.705 local terms energy: -141.997746 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.733 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: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -534.118473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.118473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.118473 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.066 local terms energy: -123.030706 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -41.223 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: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -537.349800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.349800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.349800 (E_RNA) where: Base-Base interactions energy: -402.578 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.087 local terms energy: -134.684687 where: bonds (distance) C4'-P energy: -6.748 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -389.345428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.345428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.345428 (E_RNA) where: Base-Base interactions energy: -276.389 where: short stacking energy: -112.006 Base-Backbone interact. energy: -0.106 local terms energy: -112.851014 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -613.685510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.685510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.685510 (E_RNA) where: Base-Base interactions energy: -449.369 where: short stacking energy: -179.427 Base-Backbone interact. energy: -0.041 local terms energy: -166.172784 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -598.270428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.270428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.270428 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.010 local terms energy: -159.228638 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -25.234 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: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -599.724458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.724458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.724458 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -177.413 Base-Backbone interact. energy: -0.023 local terms energy: -157.719232 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -588.838020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.838020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.838020 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.041 local terms energy: -161.324438 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -576.237168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.237168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237168 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -164.690 Base-Backbone interact. energy: 0.865 local terms energy: -151.295112 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -43.175 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: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -571.553292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.553292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.553292 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.001 local terms energy: -145.549817 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -560.099866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.099866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.099866 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.282 local terms energy: -146.764077 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -45.658 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: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -561.282873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.282873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.282873 (E_RNA) where: Base-Base interactions energy: -414.717 where: short stacking energy: -164.562 Base-Backbone interact. energy: 0.422 local terms energy: -146.987653 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -534.446559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.446559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.446559 (E_RNA) where: Base-Base interactions energy: -399.062 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.275 local terms energy: -135.108825 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -395.364415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.364415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.364415 (E_RNA) where: Base-Base interactions energy: -278.888 where: short stacking energy: -120.451 Base-Backbone interact. energy: -0.059 local terms energy: -116.417502 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -601.580140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.580140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580140 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -174.848 Base-Backbone interact. energy: -0.325 local terms energy: -163.209237 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.816 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -599.879468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.879468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.879468 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -173.822 Base-Backbone interact. energy: -0.000 local terms energy: -164.102728 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -49.426 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: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -609.074922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.074922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.074922 (E_RNA) where: Base-Base interactions energy: -446.838 where: short stacking energy: -176.165 Base-Backbone interact. energy: -0.004 local terms energy: -163.804762 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -585.388101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.388101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.388101 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.001 local terms energy: -154.713692 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -25.144 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -582.600362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.600362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.600362 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -174.830 Base-Backbone interact. energy: 1.960 local terms energy: -154.327114 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -577.382095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.382095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.382095 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.022 local terms energy: -151.176306 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.051 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: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -564.545600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.545600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545600 (E_RNA) where: Base-Base interactions energy: -420.867 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.111 local terms energy: -143.566773 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -42.479 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: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -543.961319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.961319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.961319 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -154.428 Base-Backbone interact. energy: -0.102 local terms energy: -137.072500 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -19.460 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -398.796882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.796882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.796882 (E_RNA) where: Base-Base interactions energy: -277.747 where: short stacking energy: -105.242 Base-Backbone interact. energy: -0.912 local terms energy: -120.137605 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -26.496 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: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -535.616128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.616128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.616128 (E_RNA) where: Base-Base interactions energy: -399.260 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.166 local terms energy: -136.190491 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.533 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: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -603.982622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.982622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.982622 (E_RNA) where: Base-Base interactions energy: -438.303 where: short stacking energy: -172.038 Base-Backbone interact. energy: 0.244 local terms energy: -165.923847 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.249 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: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -603.416694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.416694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.416694 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -175.287 Base-Backbone interact. energy: -0.610 local terms energy: -164.158171 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -589.050960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.050960 (E_RNA) where: Base-Base interactions energy: -427.783 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.001 local terms energy: -161.267806 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -48.174 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: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -580.932216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.932216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.932216 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.045 local terms energy: -153.017384 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -22.156 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: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -571.068750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.068750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.068750 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.094 local terms energy: -149.434782 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -563.885879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.885879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.885879 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.246 local terms energy: -141.546055 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -41.443 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: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -571.659057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.659057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.659057 (E_RNA) where: Base-Base interactions energy: -424.404 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.414 local terms energy: -146.840973 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -556.609263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.609263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.609263 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.156 local terms energy: -150.122850 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -41.389 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: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -410.908394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.908394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.908394 (E_RNA) where: Base-Base interactions energy: -294.919 where: short stacking energy: -128.806 Base-Backbone interact. energy: -0.091 local terms energy: -115.897844 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -29.942 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: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -521.859957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.859957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.859957 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.066 local terms energy: -137.412169 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -44.759 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: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -610.737253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.737253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.737253 (E_RNA) where: Base-Base interactions energy: -448.454 where: short stacking energy: -178.364 Base-Backbone interact. energy: -0.423 local terms energy: -161.859869 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -45.863 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: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -590.193236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.193236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.193236 (E_RNA) where: Base-Base interactions energy: -431.255 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.002 local terms energy: -160.629991 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -582.962925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.962925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.962925 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.179 local terms energy: -149.649398 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -47.391 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: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -593.573519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.573519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.573519 (E_RNA) where: Base-Base interactions energy: -440.667 where: short stacking energy: -177.415 Base-Backbone interact. energy: -0.007 local terms energy: -152.899886 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -47.388 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: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -574.002339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.002339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002339 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.511 local terms energy: -151.617791 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -565.479825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.479825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.479825 (E_RNA) where: Base-Base interactions energy: -411.468 where: short stacking energy: -157.856 Base-Backbone interact. energy: -1.401 local terms energy: -152.841013 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -553.687372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.687372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.687372 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -158.372 Base-Backbone interact. energy: 1.183 local terms energy: -145.196419 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -41.314 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: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -558.801799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.801799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.801799 (E_RNA) where: Base-Base interactions energy: -417.660 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.258 local terms energy: -140.883716 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -43.393 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: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -553.205988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.205988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.205988 (E_RNA) where: Base-Base interactions energy: -404.806 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.219 local terms energy: -148.180867 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -411.503686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.503686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.503686 (E_RNA) where: Base-Base interactions energy: -303.103 where: short stacking energy: -118.224 Base-Backbone interact. energy: -0.475 local terms energy: -107.925249 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -608.598426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.598426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.598426 (E_RNA) where: Base-Base interactions energy: -441.863 where: short stacking energy: -177.347 Base-Backbone interact. energy: -0.133 local terms energy: -166.602927 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -51.135 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: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -597.688260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.688260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.688260 (E_RNA) where: Base-Base interactions energy: -439.108 where: short stacking energy: -172.965 Base-Backbone interact. energy: -0.001 local terms energy: -158.579107 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -599.700236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.700236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.700236 (E_RNA) where: Base-Base interactions energy: -441.773 where: short stacking energy: -174.693 Base-Backbone interact. energy: -0.746 local terms energy: -157.502731 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -20.204 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: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -591.290580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.290580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.290580 (E_RNA) where: Base-Base interactions energy: -430.386 where: short stacking energy: -174.115 Base-Backbone interact. energy: -0.006 local terms energy: -162.192096 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -19.542 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: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -570.979645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.979645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.979645 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.001 local terms energy: -148.087713 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -22.799 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: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -562.983272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.983272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.983272 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -164.206 Base-Backbone interact. energy: 0.826 local terms energy: -149.667367 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.461 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -558.847770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.847770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.847770 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.005 local terms energy: -145.386499 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -42.157 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: 249 Temperature: 1.250000 Total energy: -556.275866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.275866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.275866 (E_RNA) where: Base-Base interactions energy: -414.319 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.796 local terms energy: -142.339773 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -20.063 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: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -541.461089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.461089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.461089 (E_RNA) where: Base-Base interactions energy: -405.441 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.023 local terms energy: -135.996518 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -45.805 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: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -419.506288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.506288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.506288 (E_RNA) where: Base-Base interactions energy: -299.703 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.185 local terms energy: -119.617967 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -25.129 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: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -611.742539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.742539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.742539 (E_RNA) where: Base-Base interactions energy: -449.474 where: short stacking energy: -178.834 Base-Backbone interact. energy: -0.047 local terms energy: -162.222474 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.530 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -591.747290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.747290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.747290 (E_RNA) where: Base-Base interactions energy: -435.556 where: short stacking energy: -177.990 Base-Backbone interact. energy: -0.024 local terms energy: -156.167223 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -51.301 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: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -591.597852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.597852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.597852 (E_RNA) where: Base-Base interactions energy: -432.148 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.227 local terms energy: -159.821489 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -586.476413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.476413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.476413 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.693 local terms energy: -154.616036 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -24.498 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: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -565.203905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.203905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.203905 (E_RNA) where: Base-Base interactions energy: -426.698 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.004 local terms energy: -138.502407 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -19.388 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: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -557.517493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.517493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.517493 (E_RNA) where: Base-Base interactions energy: -411.503 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.671 local terms energy: -145.342833 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -11.089 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -561.695258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.695258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.695258 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.043 local terms energy: -143.618989 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -539.674604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.674604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.674604 (E_RNA) where: Base-Base interactions energy: -406.231 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.644 local terms energy: -132.799765 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -44.098 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: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -545.104050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.104050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.104050 (E_RNA) where: Base-Base interactions energy: -405.148 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.005 local terms energy: -139.950988 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -47.711 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: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -401.159188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.159188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.159188 (E_RNA) where: Base-Base interactions energy: -283.511 where: short stacking energy: -111.209 Base-Backbone interact. energy: -0.104 local terms energy: -117.544231 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -25.902 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: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -605.963384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.963384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.963384 (E_RNA) where: Base-Base interactions energy: -444.934 where: short stacking energy: -177.434 Base-Backbone interact. energy: -0.115 local terms energy: -160.914108 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -599.480306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.480306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480306 (E_RNA) where: Base-Base interactions energy: -436.651 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.201 local terms energy: -162.628110 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -45.503 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -575.756240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.756240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.756240 (E_RNA) where: Base-Base interactions energy: -419.361 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.454 local terms energy: -155.941289 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -45.019 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: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -584.712339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.712339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.712339 (E_RNA) where: Base-Base interactions energy: -427.327 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.040 local terms energy: -158.060383 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -570.036112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.036112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.036112 (E_RNA) where: Base-Base interactions energy: -427.300 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.008 local terms energy: -142.727556 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -45.189 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: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -562.521913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.521913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.521913 (E_RNA) where: Base-Base interactions energy: -418.720 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.825 local terms energy: -143.855798 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -21.105 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: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -552.970228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.970228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.970228 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.758 local terms energy: -145.979420 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -18.196 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: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -547.867593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.867593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.867593 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.066 local terms energy: -137.849063 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -17.037 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: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -514.833256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.833256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.833256 (E_RNA) where: Base-Base interactions energy: -376.757 where: short stacking energy: -141.880 Base-Backbone interact. energy: -0.258 local terms energy: -137.951641 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -407.352705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.352705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.352705 (E_RNA) where: Base-Base interactions energy: -291.459 where: short stacking energy: -125.014 Base-Backbone interact. energy: -0.043 local terms energy: -115.850564 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -33.103 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: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -614.543996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.543996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.543996 (E_RNA) where: Base-Base interactions energy: -440.222 where: short stacking energy: -176.737 Base-Backbone interact. energy: -0.279 local terms energy: -174.911498 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -602.503016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.503016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.503016 (E_RNA) where: Base-Base interactions energy: -439.098 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.511 local terms energy: -163.794586 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -587.893315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.893315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.893315 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.001 local terms energy: -154.160057 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.347 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: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -585.768491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.768491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.768491 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.595 local terms energy: -155.627874 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -49.311 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: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -583.748376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.748376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.748376 (E_RNA) where: Base-Base interactions energy: -431.556 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.069 local terms energy: -152.123142 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -572.530588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.530588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.530588 (E_RNA) where: Base-Base interactions energy: -415.939 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.090 local terms energy: -156.501679 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -555.771006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.771006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.771006 (E_RNA) where: Base-Base interactions energy: -417.909 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.044 local terms energy: -137.818310 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -20.001 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: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -541.577026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.577026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.577026 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.011 local terms energy: -131.220915 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -44.837 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: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -521.935829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.935829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.935829 (E_RNA) where: Base-Base interactions energy: -383.397 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.046 local terms energy: -138.492963 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.144 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: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -443.831069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.831069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.831069 (E_RNA) where: Base-Base interactions energy: -330.755 where: short stacking energy: -129.570 Base-Backbone interact. energy: -0.268 local terms energy: -112.807894 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -598.966587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.966587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.966587 (E_RNA) where: Base-Base interactions energy: -434.266 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.241 local terms energy: -164.458996 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -47.214 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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -596.060131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.060131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060131 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.002 local terms energy: -159.299420 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -584.348277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.348277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.348277 (E_RNA) where: Base-Base interactions energy: -428.444 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.566 local terms energy: -155.787740 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -590.424019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.424019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.424019 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.213 local terms energy: -158.085339 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -582.804164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.804164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.804164 (E_RNA) where: Base-Base interactions energy: -428.821 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.294 local terms energy: -153.689089 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -50.977 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: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -566.331831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.331831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.331831 (E_RNA) where: Base-Base interactions energy: -420.720 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.115 local terms energy: -145.496685 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -45.328 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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -556.189327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.189327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.189327 (E_RNA) where: Base-Base interactions energy: -412.908 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.008 local terms energy: -143.273207 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -558.390788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.390788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.390788 (E_RNA) where: Base-Base interactions energy: -422.759 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.062 local terms energy: -135.569576 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -46.239 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: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -524.624335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.624335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.624335 (E_RNA) where: Base-Base interactions energy: -380.955 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.147 local terms energy: -143.783439 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -405.592250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.592250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.592250 (E_RNA) where: Base-Base interactions energy: -286.009 where: short stacking energy: -119.713 Base-Backbone interact. energy: -0.229 local terms energy: -119.354173 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -24.071 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: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -601.911040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.911040 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -176.329 Base-Backbone interact. energy: -0.002 local terms energy: -162.557886 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -593.417777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.417777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.417777 (E_RNA) where: Base-Base interactions energy: -441.865 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.008 local terms energy: -151.545063 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -45.894 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: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -590.159371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.159371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159371 (E_RNA) where: Base-Base interactions energy: -439.339 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.516 local terms energy: -150.304237 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -46.605 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: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -574.660149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.660149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.660149 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.000 local terms energy: -149.961142 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -563.558233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.558233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.558233 (E_RNA) where: Base-Base interactions energy: -415.476 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.059 local terms energy: -148.023342 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.817 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -571.938079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.938079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.938079 (E_RNA) where: Base-Base interactions energy: -418.900 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.003 local terms energy: -153.034739 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -49.159 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: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -543.068538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.068538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.068538 (E_RNA) where: Base-Base interactions energy: -413.410 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.360 local terms energy: -129.299200 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -556.246296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.246296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.246296 (E_RNA) where: Base-Base interactions energy: -418.055 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.080 local terms energy: -138.110845 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -45.423 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: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -506.254106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.254106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.254106 (E_RNA) where: Base-Base interactions energy: -376.509 where: short stacking energy: -146.778 Base-Backbone interact. energy: 2.269 local terms energy: -135.859042 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -388.326058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.326058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.326058 (E_RNA) where: Base-Base interactions energy: -277.008 where: short stacking energy: -108.569 Base-Backbone interact. energy: -0.301 local terms energy: -111.016308 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -24.346 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: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -594.325489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.325489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.325489 (E_RNA) where: Base-Base interactions energy: -433.450 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.000 local terms energy: -160.874989 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -46.515 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: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -598.371499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.371499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.371499 (E_RNA) where: Base-Base interactions energy: -442.809 where: short stacking energy: -176.434 Base-Backbone interact. energy: -0.002 local terms energy: -155.883062 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -24.305 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: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -601.831886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.831886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.831886 (E_RNA) where: Base-Base interactions energy: -436.389 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.513 local terms energy: -164.929467 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -29.040 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -576.647696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.647696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.647696 (E_RNA) where: Base-Base interactions energy: -421.239 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.239 local terms energy: -155.169196 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -22.303 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: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -582.475220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.475220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.475220 (E_RNA) where: Base-Base interactions energy: -433.226 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.671 local terms energy: -150.275745 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -47.385 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -546.590078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.590078 (E_RNA) where: Base-Base interactions energy: -399.401 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.295 local terms energy: -146.894344 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -558.039311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.039311 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -157.412 Base-Backbone interact. energy: 0.906 local terms energy: -151.062776 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -549.712592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.712592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.712592 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.041 local terms energy: -139.297131 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -45.083 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: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -522.604179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.604179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.604179 (E_RNA) where: Base-Base interactions energy: -383.214 where: short stacking energy: -149.039 Base-Backbone interact. energy: -1.184 local terms energy: -138.525889 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -384.959997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.959997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.959997 (E_RNA) where: Base-Base interactions energy: -262.493 where: short stacking energy: -105.533 Base-Backbone interact. energy: -0.119 local terms energy: -122.596481 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -605.402381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.402381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.402381 (E_RNA) where: Base-Base interactions energy: -435.311 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.361 local terms energy: -169.730645 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -47.618 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: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -592.335223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.335223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.335223 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.643 local terms energy: -160.104879 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -24.582 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: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -596.802155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.802155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.802155 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -176.369 Base-Backbone interact. energy: -0.000 local terms energy: -163.726186 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -589.467080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.467080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467080 (E_RNA) where: Base-Base interactions energy: -427.161 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.001 local terms energy: -162.305220 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -26.845 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: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -575.959257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.959257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.959257 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -165.157 Base-Backbone interact. energy: -1.237 local terms energy: -151.850410 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -47.525 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: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -554.685428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.685428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.685428 (E_RNA) where: Base-Base interactions energy: -417.935 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.167 local terms energy: -136.582560 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -43.754 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: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -561.409371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.409371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.409371 (E_RNA) where: Base-Base interactions energy: -423.602 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.245 local terms energy: -137.562137 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -46.176 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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -555.536683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.536683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.536683 (E_RNA) where: Base-Base interactions energy: -420.707 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.100 local terms energy: -134.729717 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.764 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -533.572116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.572116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.572116 (E_RNA) where: Base-Base interactions energy: -385.422 where: short stacking energy: -155.164 Base-Backbone interact. energy: -1.022 local terms energy: -147.127962 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -388.877971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.877971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.877971 (E_RNA) where: Base-Base interactions energy: -281.447 where: short stacking energy: -110.480 Base-Backbone interact. energy: -0.815 local terms energy: -106.615243 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -612.586280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.586280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.586280 (E_RNA) where: Base-Base interactions energy: -448.728 where: short stacking energy: -179.542 Base-Backbone interact. energy: -0.316 local terms energy: -163.542650 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -601.010715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.010715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.010715 (E_RNA) where: Base-Base interactions energy: -442.725 where: short stacking energy: -171.807 Base-Backbone interact. energy: -0.203 local terms energy: -158.082783 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -599.901645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.901645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.901645 (E_RNA) where: Base-Base interactions energy: -443.222 where: short stacking energy: -173.558 Base-Backbone interact. energy: 1.113 local terms energy: -157.793012 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.790 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: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -600.740206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.740206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.740206 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -175.923 Base-Backbone interact. energy: -0.002 local terms energy: -158.620941 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -21.495 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -567.626410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.626410 (E_RNA) where: Base-Base interactions energy: -419.575 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.001 local terms energy: -148.049976 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -23.436 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: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -565.188868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.188868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.188868 (E_RNA) where: Base-Base interactions energy: -412.809 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.004 local terms energy: -152.376735 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -525.062725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.062725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.062725 (E_RNA) where: Base-Base interactions energy: -391.481 where: short stacking energy: -145.635 Base-Backbone interact. energy: -0.002 local terms energy: -133.579468 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -40.192 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: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -550.649128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.649128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.649128 (E_RNA) where: Base-Base interactions energy: -403.611 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.001 local terms energy: -147.243449 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -527.494590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.494590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.494590 (E_RNA) where: Base-Base interactions energy: -403.495 where: short stacking energy: -153.811 Base-Backbone interact. energy: -0.071 local terms energy: -124.655249 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -10.800 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -398.759549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.759549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.759549 (E_RNA) where: Base-Base interactions energy: -276.079 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.298 local terms energy: -122.382816 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -612.256407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.256407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.256407 (E_RNA) where: Base-Base interactions energy: -440.044 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.017 local terms energy: -172.195200 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -53.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -595.237427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.237427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.237427 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.002 local terms energy: -170.060999 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -49.619 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: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -588.814182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.814182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.814182 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -171.054 Base-Backbone interact. energy: -1.357 local terms energy: -153.586372 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -47.837 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: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -600.526135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.526135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.526135 (E_RNA) where: Base-Base interactions energy: -439.721 where: short stacking energy: -181.336 Base-Backbone interact. energy: -0.180 local terms energy: -160.824628 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -575.091191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.091191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.091191 (E_RNA) where: Base-Base interactions energy: -424.888 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.132 local terms energy: -150.073417 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -22.092 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: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -568.752889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.752889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.752889 (E_RNA) where: Base-Base interactions energy: -418.976 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.011 local terms energy: -149.766027 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -22.452 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: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -570.707303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.707303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.707303 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.548 local terms energy: -145.472058 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -47.084 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: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -534.245449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.245449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.245449 (E_RNA) where: Base-Base interactions energy: -400.562 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.000 local terms energy: -133.682794 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -42.876 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: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -541.235686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.235686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.235686 (E_RNA) where: Base-Base interactions energy: -390.657 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.815 local terms energy: -150.061129 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -397.718760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.718760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.718760 (E_RNA) where: Base-Base interactions energy: -269.165 where: short stacking energy: -105.000 Base-Backbone interact. energy: -0.160 local terms energy: -128.393451 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -609.846268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.846268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.846268 (E_RNA) where: Base-Base interactions energy: -448.564 where: short stacking energy: -173.701 Base-Backbone interact. energy: 1.006 local terms energy: -162.288382 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.212 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: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -607.346270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.346270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.346270 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.490 local terms energy: -169.418525 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -599.263868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.263868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.263868 (E_RNA) where: Base-Base interactions energy: -438.769 where: short stacking energy: -178.598 Base-Backbone interact. energy: -0.042 local terms energy: -160.453294 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -596.570431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.570431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.570431 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -172.960 Base-Backbone interact. energy: -0.211 local terms energy: -167.444024 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -570.979924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.979924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.979924 (E_RNA) where: Base-Base interactions energy: -423.919 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.003 local terms energy: -147.591471 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -556.948481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.948481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.948481 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.005 local terms energy: -143.086910 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -555.082073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.082073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.082073 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.198 local terms energy: -144.575322 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -560.493554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.493554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.493554 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -165.796 Base-Backbone interact. energy: 5.253 local terms energy: -140.954416 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -41.223 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: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -520.239918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.239918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.239918 (E_RNA) where: Base-Base interactions energy: -372.809 where: short stacking energy: -146.356 Base-Backbone interact. energy: -0.599 local terms energy: -146.832723 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -45.087 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: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -413.549857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.549857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.549857 (E_RNA) where: Base-Base interactions energy: -293.552 where: short stacking energy: -122.319 Base-Backbone interact. energy: 0.613 local terms energy: -120.610245 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -608.191935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.191935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.191935 (E_RNA) where: Base-Base interactions energy: -439.076 where: short stacking energy: -177.188 Base-Backbone interact. energy: -0.000 local terms energy: -169.494678 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -597.902856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.902856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.902856 (E_RNA) where: Base-Base interactions energy: -442.511 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.001 local terms energy: -155.390620 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.825 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: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -590.104410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.104410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.104410 (E_RNA) where: Base-Base interactions energy: -441.116 where: short stacking energy: -173.028 Base-Backbone interact. energy: -0.015 local terms energy: -149.055932 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -19.007 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: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -592.340908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.340908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.340908 (E_RNA) where: Base-Base interactions energy: -430.334 where: short stacking energy: -174.801 Base-Backbone interact. energy: -0.213 local terms energy: -161.793135 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -575.756120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.756120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.756120 (E_RNA) where: Base-Base interactions energy: -424.888 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.004 local terms energy: -150.864401 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -42.824 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -555.272229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.272229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.272229 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.023 local terms energy: -140.933494 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -544.650329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.650329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.650329 (E_RNA) where: Base-Base interactions energy: -403.247 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.135 local terms energy: -141.268535 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -39.969 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: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -548.185808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.185808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.185808 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.000 local terms energy: -132.769519 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -512.578443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.578443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.578443 (E_RNA) where: Base-Base interactions energy: -385.499 where: short stacking energy: -153.172 Base-Backbone interact. energy: -0.089 local terms energy: -127.025383 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -409.767918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.767918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.767918 (E_RNA) where: Base-Base interactions energy: -289.212 where: short stacking energy: -113.835 Base-Backbone interact. energy: -0.944 local terms energy: -119.611705 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -606.306361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.306361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.306361 (E_RNA) where: Base-Base interactions energy: -439.397 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.003 local terms energy: -167.727032 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -597.842582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.842582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.842582 (E_RNA) where: Base-Base interactions energy: -443.300 where: short stacking energy: -171.732 Base-Backbone interact. energy: -0.268 local terms energy: -154.274781 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -44.413 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: 261 Temperature: 1.000000 Total energy: -591.471254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.471254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.471254 (E_RNA) where: Base-Base interactions energy: -429.429 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.757 local terms energy: -161.285829 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -21.685 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: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -581.534385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.534385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.534385 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.081 local terms energy: -157.306722 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -579.791882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.791882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.791882 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.830 local terms energy: -153.125467 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -45.409 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: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -554.709490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.709490 (E_RNA) where: Base-Base interactions energy: -415.664 where: short stacking energy: -160.711 Base-Backbone interact. energy: 0.669 local terms energy: -139.714996 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -537.659007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.659007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.659007 (E_RNA) where: Base-Base interactions energy: -397.604 where: short stacking energy: -150.093 Base-Backbone interact. energy: -0.594 local terms energy: -139.460468 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -560.576034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.576034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.576034 (E_RNA) where: Base-Base interactions energy: -410.608 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.221 local terms energy: -149.747308 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -46.785 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: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -541.391388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.391388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.391388 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.225 local terms energy: -133.033540 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -381.605240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.605240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.605240 (E_RNA) where: Base-Base interactions energy: -268.939 where: short stacking energy: -105.948 Base-Backbone interact. energy: -0.236 local terms energy: -112.430466 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -597.909128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.909128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.909128 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -176.188 Base-Backbone interact. energy: -0.020 local terms energy: -157.911615 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -26.045 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: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -602.791253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.791253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.791253 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -173.065 Base-Backbone interact. energy: 0.576 local terms energy: -164.033702 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -584.148762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.148762 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -174.290 Base-Backbone interact. energy: -1.105 local terms energy: -154.509222 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.538 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: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -588.887093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.887093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.887093 (E_RNA) where: Base-Base interactions energy: -433.000 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.673 local terms energy: -155.236851 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -571.987121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.987121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.987121 (E_RNA) where: Base-Base interactions energy: -423.659 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.084 local terms energy: -148.243964 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.031 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: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -559.903765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.903765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.903765 (E_RNA) where: Base-Base interactions energy: -417.660 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.002 local terms energy: -142.241747 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -39.304 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -563.580322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.580322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.580322 (E_RNA) where: Base-Base interactions energy: -415.711 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.282 local terms energy: -148.712907 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -548.886038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.886038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.886038 (E_RNA) where: Base-Base interactions energy: -408.868 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.271 local terms energy: -139.746513 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -537.847044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.847044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.847044 (E_RNA) where: Base-Base interactions energy: -402.483 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.102 local terms energy: -135.261955 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -19.238 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -409.839385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.839385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.839385 (E_RNA) where: Base-Base interactions energy: -290.607 where: short stacking energy: -116.471 Base-Backbone interact. energy: -0.654 local terms energy: -118.578063 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -23.378 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: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -600.842245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.842245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.842245 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.007 local terms energy: -157.603795 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -605.340806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.340806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.340806 (E_RNA) where: Base-Base interactions energy: -446.874 where: short stacking energy: -176.941 Base-Backbone interact. energy: -0.008 local terms energy: -159.861534 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -25.377 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: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -575.740408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.740408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.740408 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.248 local terms energy: -151.923293 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -580.178760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.178760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.178760 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.003 local terms energy: -155.060348 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -578.604556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.604556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.604556 (E_RNA) where: Base-Base interactions energy: -424.191 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.041 local terms energy: -154.373023 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -48.716 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -548.523331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.523331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.523331 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.016 local terms energy: -132.658474 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -547.489372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.489372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.489372 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.009 local terms energy: -131.903626 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -46.521 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -567.712026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.712026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.712026 (E_RNA) where: Base-Base interactions energy: -418.632 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.113 local terms energy: -150.257843 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -20.436 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: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -524.187069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.187069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.187069 (E_RNA) where: Base-Base interactions energy: -392.716 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.029 local terms energy: -131.441809 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -39.350 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: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -395.520749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.520749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.520749 (E_RNA) where: Base-Base interactions energy: -279.088 where: short stacking energy: -115.424 Base-Backbone interact. energy: -0.217 local terms energy: -116.215041 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -25.968 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: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -608.112349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.112349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.112349 (E_RNA) where: Base-Base interactions energy: -440.687 where: short stacking energy: -177.483 Base-Backbone interact. energy: -0.001 local terms energy: -167.424192 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -50.731 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: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -602.637749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.637749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.637749 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.003 local terms energy: -171.012845 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -22.895 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: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -595.482392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.482392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.482392 (E_RNA) where: Base-Base interactions energy: -433.102 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.001 local terms energy: -162.379410 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -50.778 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: 264 Temperature: 1.050000 Total energy: -586.450446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.450446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.450446 (E_RNA) where: Base-Base interactions energy: -429.543 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.332 local terms energy: -156.576230 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -46.364 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: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -570.275457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.275457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.275457 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.242 local terms energy: -155.428041 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -560.490480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.490480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.490480 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.007 local terms energy: -149.350842 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -45.543 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: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -566.719342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.719342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.719342 (E_RNA) where: Base-Base interactions energy: -424.059 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.753 local terms energy: -141.907305 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -43.205 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: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -553.721596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.721596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721596 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.002 local terms energy: -145.938062 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -22.285 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: 264 Temperature: 1.300000 Total energy: -541.570008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.570008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.570008 (E_RNA) where: Base-Base interactions energy: -414.526 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.157 local terms energy: -126.887316 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -40.971 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -386.057002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.057002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.057002 (E_RNA) where: Base-Base interactions energy: -270.085 where: short stacking energy: -107.131 Base-Backbone interact. energy: 0.174 local terms energy: -116.146335 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -24.847 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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -616.034648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.034648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.034648 (E_RNA) where: Base-Base interactions energy: -441.434 where: short stacking energy: -177.403 Base-Backbone interact. energy: -0.000 local terms energy: -174.600866 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -27.706 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: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -591.581996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.581996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.581996 (E_RNA) where: Base-Base interactions energy: -438.378 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.044 local terms energy: -153.412989 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -598.259005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.259005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.259005 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.156 local terms energy: -171.762621 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -589.180794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.180794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.180794 (E_RNA) where: Base-Base interactions energy: -431.159 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.542 local terms energy: -157.529354 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -21.656 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: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -578.834770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.834770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.834770 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.003 local terms energy: -152.666422 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -48.618 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: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -560.846101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.846101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846101 (E_RNA) where: Base-Base interactions energy: -410.859 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.579 local terms energy: -149.408421 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -42.780 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: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -547.979857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.979857 (E_RNA) where: Base-Base interactions energy: -411.281 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.864 local terms energy: -135.834390 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -547.139837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.139837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.139837 (E_RNA) where: Base-Base interactions energy: -413.835 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.403 local terms energy: -132.901971 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -41.423 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: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -564.801105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.801105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801105 (E_RNA) where: Base-Base interactions energy: -409.689 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.167 local terms energy: -154.944944 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -48.619 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: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -385.079885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.079885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.079885 (E_RNA) where: Base-Base interactions energy: -274.684 where: short stacking energy: -112.877 Base-Backbone interact. energy: -0.320 local terms energy: -110.075578 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -603.052520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.052520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.052520 (E_RNA) where: Base-Base interactions energy: -432.485 where: short stacking energy: -169.122 Base-Backbone interact. energy: -1.736 local terms energy: -168.831710 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -27.011 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: 266 Temperature: 0.950000 Total energy: -599.463316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.463316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.463316 (E_RNA) where: Base-Base interactions energy: -443.042 where: short stacking energy: -178.330 Base-Backbone interact. energy: -0.001 local terms energy: -156.802271 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -595.618199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.618199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.618199 (E_RNA) where: Base-Base interactions energy: -441.499 where: short stacking energy: -172.797 Base-Backbone interact. energy: -0.000 local terms energy: -154.118788 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -21.175 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -591.355056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.355056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.355056 (E_RNA) where: Base-Base interactions energy: -429.582 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.600 local terms energy: -161.232284 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -24.750 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: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -574.806308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.806308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.806308 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.007 local terms energy: -154.598885 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -571.739701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.739701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.739701 (E_RNA) where: Base-Base interactions energy: -425.328 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.132 local terms energy: -146.279701 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.655 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -551.234863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.234863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.234863 (E_RNA) where: Base-Base interactions energy: -421.952 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.001 local terms energy: -129.282156 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -45.457 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: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -532.403107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.403107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.403107 (E_RNA) where: Base-Base interactions energy: -401.473 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.061 local terms energy: -130.868942 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -43.615 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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -518.684554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.684554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.684554 (E_RNA) where: Base-Base interactions energy: -383.548 where: short stacking energy: -147.718 Base-Backbone interact. energy: -0.011 local terms energy: -135.125859 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -37.878 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: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -390.524089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.524089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.524089 (E_RNA) where: Base-Base interactions energy: -287.638 where: short stacking energy: -119.607 Base-Backbone interact. energy: -0.133 local terms energy: -102.753056 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -604.940254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.940254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.940254 (E_RNA) where: Base-Base interactions energy: -447.819 where: short stacking energy: -182.826 Base-Backbone interact. energy: -0.001 local terms energy: -157.120095 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -607.299846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.299846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299846 (E_RNA) where: Base-Base interactions energy: -442.657 where: short stacking energy: -177.038 Base-Backbone interact. energy: -0.041 local terms energy: -165.689195 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -586.392946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.392946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.392946 (E_RNA) where: Base-Base interactions energy: -428.560 where: short stacking energy: -172.451 Base-Backbone interact. energy: -0.502 local terms energy: -157.330556 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.976 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: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -590.780628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.780628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.780628 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.007 local terms energy: -163.253273 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -572.820921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.820921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.820921 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.129 local terms energy: -152.432930 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -25.452 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: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -552.052852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.052852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052852 (E_RNA) where: Base-Base interactions energy: -416.426 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.489 local terms energy: -135.431178 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -548.448055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.448055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.448055 (E_RNA) where: Base-Base interactions energy: -418.251 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.048 local terms energy: -130.149536 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -523.303137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.303137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.303137 (E_RNA) where: Base-Base interactions energy: -386.612 where: short stacking energy: -149.562 Base-Backbone interact. energy: -0.446 local terms energy: -136.244624 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -40.021 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: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -538.503282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.503282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.503282 (E_RNA) where: Base-Base interactions energy: -409.646 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.223 local terms energy: -128.634241 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -45.270 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -388.442592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.442592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.442592 (E_RNA) where: Base-Base interactions energy: -274.474 where: short stacking energy: -113.161 Base-Backbone interact. energy: -0.352 local terms energy: -113.616665 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -605.858326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.858326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.858326 (E_RNA) where: Base-Base interactions energy: -443.421 where: short stacking energy: -180.692 Base-Backbone interact. energy: -0.502 local terms energy: -161.935060 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -599.050684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.050684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.050684 (E_RNA) where: Base-Base interactions energy: -441.850 where: short stacking energy: -180.272 Base-Backbone interact. energy: -0.020 local terms energy: -158.488368 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -26.251 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: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -591.956952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.956952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.956952 (E_RNA) where: Base-Base interactions energy: -439.706 where: short stacking energy: -178.715 Base-Backbone interact. energy: -0.010 local terms energy: -153.441943 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -48.836 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: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -587.075610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.075610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.075610 (E_RNA) where: Base-Base interactions energy: -438.772 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.218 local terms energy: -148.388625 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -22.156 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: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -572.487751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.487751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.487751 (E_RNA) where: Base-Base interactions energy: -430.461 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.010 local terms energy: -143.336376 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -566.830773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.830773 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.006 local terms energy: -141.608184 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -22.010 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: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -537.210134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.210134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.210134 (E_RNA) where: Base-Base interactions energy: -387.306 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.152 local terms energy: -149.752029 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -42.773 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: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -534.926404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.926404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.926404 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.067 local terms energy: -133.464340 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -39.444 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: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -550.294814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.294814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.294814 (E_RNA) where: Base-Base interactions energy: -415.381 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.181 local terms energy: -134.732600 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -14.335 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: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -385.393060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.393060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.393060 (E_RNA) where: Base-Base interactions energy: -280.231 where: short stacking energy: -118.949 Base-Backbone interact. energy: -0.362 local terms energy: -104.800053 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -25.639 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: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -608.492691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.492691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.492691 (E_RNA) where: Base-Base interactions energy: -450.582 where: short stacking energy: -178.823 Base-Backbone interact. energy: -0.001 local terms energy: -157.910108 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.130 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: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -605.324286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.324286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.324286 (E_RNA) where: Base-Base interactions energy: -442.211 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.768 local terms energy: -162.345255 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -51.229 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: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -587.648274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.648274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.648274 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.467 local terms energy: -153.800402 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -578.200729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200729 (E_RNA) where: Base-Base interactions energy: -430.788 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.611 local terms energy: -146.801755 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -48.763 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: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -566.370596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.370596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.370596 (E_RNA) where: Base-Base interactions energy: -417.434 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.373 local terms energy: -148.562978 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -41.780 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: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -569.555756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.555756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.555756 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.174 local terms energy: -153.021864 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -20.240 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: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -532.475416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.475416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.475416 (E_RNA) where: Base-Base interactions energy: -398.475 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.283 local terms energy: -133.717097 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -41.630 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: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -550.635815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.635815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.635815 (E_RNA) where: Base-Base interactions energy: -410.073 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.042 local terms energy: -140.520934 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -50.945 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: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -535.766208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.766208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.766208 (E_RNA) where: Base-Base interactions energy: -392.443 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.027 local terms energy: -143.295676 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -21.232 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -390.297469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.297469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.297469 (E_RNA) where: Base-Base interactions energy: -276.986 where: short stacking energy: -122.054 Base-Backbone interact. energy: -0.862 local terms energy: -112.449901 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -602.645320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.645320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.645320 (E_RNA) where: Base-Base interactions energy: -444.473 where: short stacking energy: -173.231 Base-Backbone interact. energy: -0.001 local terms energy: -158.170430 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -24.017 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: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -572.270788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.270788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.270788 (E_RNA) where: Base-Base interactions energy: -410.454 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.012 local terms energy: -161.804657 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -27.396 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: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -594.600198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.600198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.600198 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.003 local terms energy: -157.255473 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -26.913 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: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -576.228592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.228592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.228592 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.339 local terms energy: -144.351520 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -575.533208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.533208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.533208 (E_RNA) where: Base-Base interactions energy: -415.589 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.094 local terms energy: -159.850244 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -19.645 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: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -553.477505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.477505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.477505 (E_RNA) where: Base-Base interactions energy: -407.121 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.016 local terms energy: -146.340126 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -552.610201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.610201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.610201 (E_RNA) where: Base-Base interactions energy: -407.180 where: short stacking energy: -164.499 Base-Backbone interact. energy: 1.266 local terms energy: -146.696318 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -21.146 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: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -536.187038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.187038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.187038 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -152.456 Base-Backbone interact. energy: -0.041 local terms energy: -145.935038 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.806 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: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -547.279255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.279255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.279255 (E_RNA) where: Base-Base interactions energy: -408.328 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.041 local terms energy: -138.910224 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.743 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: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -362.872955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.872955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.872955 (E_RNA) where: Base-Base interactions energy: -261.753 where: short stacking energy: -109.452 Base-Backbone interact. energy: -0.133 local terms energy: -100.986701 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -21.564 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: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -598.940927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.940927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.940927 (E_RNA) where: Base-Base interactions energy: -441.991 where: short stacking energy: -170.462 Base-Backbone interact. energy: -1.411 local terms energy: -155.539374 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -46.762 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: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -586.307988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.307988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.307988 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.586 local terms energy: -154.126483 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -21.689 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: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -589.242496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.242496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.242496 (E_RNA) where: Base-Base interactions energy: -434.005 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.001 local terms energy: -158.131174 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.487 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: 2.895 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -580.282788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.282788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.282788 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.069 local terms energy: -151.206582 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -47.658 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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -570.048126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.048126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.048126 (E_RNA) where: Base-Base interactions energy: -413.817 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.011 local terms energy: -156.220580 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.532 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: 271 Temperature: 1.150000 Total energy: -559.798676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.798676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798676 (E_RNA) where: Base-Base interactions energy: -417.157 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.002 local terms energy: -144.225659 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -549.354644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.354644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.354644 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.004 local terms energy: -144.268984 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -529.882173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.882173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.882173 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -148.496 Base-Backbone interact. energy: -0.487 local terms energy: -139.547759 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -38.844 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: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -530.276462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.276462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.276462 (E_RNA) where: Base-Base interactions energy: -391.496 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.128 local terms energy: -138.653266 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -46.014 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -405.476751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.476751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.476751 (E_RNA) where: Base-Base interactions energy: -282.152 where: short stacking energy: -125.359 Base-Backbone interact. energy: -0.772 local terms energy: -122.553521 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -28.548 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: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -599.821425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.821425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.821425 (E_RNA) where: Base-Base interactions energy: -444.736 where: short stacking energy: -179.198 Base-Backbone interact. energy: -0.043 local terms energy: -155.041959 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -21.808 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: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -585.041255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.041255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041255 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.086 local terms energy: -154.974007 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -591.993854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.993854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.993854 (E_RNA) where: Base-Base interactions energy: -425.496 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.002 local terms energy: -166.496628 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.882 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: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -588.588953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.588953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.588953 (E_RNA) where: Base-Base interactions energy: -439.116 where: short stacking energy: -173.825 Base-Backbone interact. energy: 0.469 local terms energy: -151.958878 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -568.701196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.701196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.701196 (E_RNA) where: Base-Base interactions energy: -425.897 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.003 local terms energy: -142.800917 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -561.400314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.400314 (E_RNA) where: Base-Base interactions energy: -413.583 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.618 local terms energy: -147.199658 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -46.681 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: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -560.139083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.139083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.139083 (E_RNA) where: Base-Base interactions energy: -422.209 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.626 local terms energy: -137.516298 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -541.098867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.098867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.098867 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.004 local terms energy: -134.344907 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -44.477 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: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -552.915147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.915147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.915147 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.000 local terms energy: -133.572129 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -44.370 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: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -409.523856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.523856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.523856 (E_RNA) where: Base-Base interactions energy: -289.007 where: short stacking energy: -115.879 Base-Backbone interact. energy: -0.227 local terms energy: -120.289351 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -33.125 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: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -599.657398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.657398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.657398 (E_RNA) where: Base-Base interactions energy: -447.651 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.413 local terms energy: -151.593946 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -591.379958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.379958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.379958 (E_RNA) where: Base-Base interactions energy: -434.152 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.018 local terms energy: -157.210000 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -24.009 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: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -583.556242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.556242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.556242 (E_RNA) where: Base-Base interactions energy: -432.482 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.221 local terms energy: -152.798178 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -587.537877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.537877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.537877 (E_RNA) where: Base-Base interactions energy: -424.241 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.588 local terms energy: -162.709044 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.928 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -544.400898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.400898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.400898 (E_RNA) where: Base-Base interactions energy: -407.242 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.062 local terms energy: -137.096849 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -564.588368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.588368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.588368 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.163 local terms energy: -146.985374 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -22.930 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: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -568.249388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.249388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.249388 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.007 local terms energy: -143.038668 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -46.428 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: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -543.072308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.072308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.072308 (E_RNA) where: Base-Base interactions energy: -412.737 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.225 local terms energy: -130.109869 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -43.318 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: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -532.218167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.218167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.218167 (E_RNA) where: Base-Base interactions energy: -397.824 where: short stacking energy: -158.535 Base-Backbone interact. energy: -1.273 local terms energy: -133.120846 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -42.927 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -414.320524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.320524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.320524 (E_RNA) where: Base-Base interactions energy: -301.778 where: short stacking energy: -115.178 Base-Backbone interact. energy: -0.190 local terms energy: -112.992155 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -13.509 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: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -595.798575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.798575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.798575 (E_RNA) where: Base-Base interactions energy: -436.630 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.176 local terms energy: -158.992602 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -603.610511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.610511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.610511 (E_RNA) where: Base-Base interactions energy: -446.611 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.100 local terms energy: -156.899152 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -46.659 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: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -592.872503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.872503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.872503 (E_RNA) where: Base-Base interactions energy: -430.583 where: short stacking energy: -178.474 Base-Backbone interact. energy: -0.049 local terms energy: -164.446620 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -579.552968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.552968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.552968 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.007 local terms energy: -157.161682 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -556.500596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.500596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.500596 (E_RNA) where: Base-Base interactions energy: -411.929 where: short stacking energy: -157.364 Base-Backbone interact. energy: 0.710 local terms energy: -145.301396 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -569.420279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.420279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.420279 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.452 local terms energy: -150.857563 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -558.926680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.926680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.926680 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.622 local terms energy: -141.683048 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -20.049 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -562.147094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.147094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.147094 (E_RNA) where: Base-Base interactions energy: -408.513 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.013 local terms energy: -153.620738 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -18.470 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: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -443.155639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.155639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.155639 (E_RNA) where: Base-Base interactions energy: -320.230 where: short stacking energy: -134.882 Base-Backbone interact. energy: -0.299 local terms energy: -123.964195 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -522.694600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.694600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.694600 (E_RNA) where: Base-Base interactions energy: -391.521 where: short stacking energy: -148.700 Base-Backbone interact. energy: 0.634 local terms energy: -131.808113 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -39.899 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -599.821119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.821119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.821119 (E_RNA) where: Base-Base interactions energy: -444.752 where: short stacking energy: -179.180 Base-Backbone interact. energy: -0.245 local terms energy: -154.823324 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -50.408 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: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -599.304829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.304829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304829 (E_RNA) where: Base-Base interactions energy: -436.652 where: short stacking energy: -177.315 Base-Backbone interact. energy: -0.252 local terms energy: -162.400956 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -50.223 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: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -589.910043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.910043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.910043 (E_RNA) where: Base-Base interactions energy: -435.160 where: short stacking energy: -175.692 Base-Backbone interact. energy: 0.557 local terms energy: -155.306538 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -24.535 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: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -579.957837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.957837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.957837 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.821 local terms energy: -152.027179 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -569.333791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.333791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.333791 (E_RNA) where: Base-Base interactions energy: -422.471 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.176 local terms energy: -146.864352 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -21.289 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: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -566.987624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.987624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.987624 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.281 local terms energy: -142.661408 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -567.546549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.546549 (E_RNA) where: Base-Base interactions energy: -425.388 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.041 local terms energy: -142.117261 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -553.638220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.638220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.638220 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.160 local terms energy: -162.060387 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -428.890552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.890552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.890552 (E_RNA) where: Base-Base interactions energy: -309.428 where: short stacking energy: -138.462 Base-Backbone interact. energy: -0.340 local terms energy: -119.123195 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -532.472853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.472853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.472853 (E_RNA) where: Base-Base interactions energy: -392.937 where: short stacking energy: -152.443 Base-Backbone interact. energy: 1.118 local terms energy: -140.653698 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -45.496 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: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -608.950776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.950776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.950776 (E_RNA) where: Base-Base interactions energy: -443.659 where: short stacking energy: -181.276 Base-Backbone interact. energy: -0.000 local terms energy: -165.291690 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -26.429 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -598.576761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.576761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576761 (E_RNA) where: Base-Base interactions energy: -443.333 where: short stacking energy: -180.726 Base-Backbone interact. energy: -0.042 local terms energy: -155.609966 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.563 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: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -585.208587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.208587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.208587 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.158 local terms energy: -153.456455 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -25.402 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: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -581.688647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.688647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.688647 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -174.964 Base-Backbone interact. energy: -0.217 local terms energy: -149.115977 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -46.449 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: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -585.360234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.360234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.360234 (E_RNA) where: Base-Base interactions energy: -438.204 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.016 local terms energy: -147.209070 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -561.244338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.244338 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.692 local terms energy: -146.997186 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -17.586 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: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -562.674580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.674580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.674580 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.011 local terms energy: -144.436732 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.100 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: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -542.788406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.788406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.788406 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.001 local terms energy: -132.615564 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -41.041 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: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -541.411893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.411893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.411893 (E_RNA) where: Base-Base interactions energy: -397.547 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.169 local terms energy: -143.695624 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -42.976 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: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -408.301833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.301833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.301833 (E_RNA) where: Base-Base interactions energy: -293.817 where: short stacking energy: -122.250 Base-Backbone interact. energy: -0.056 local terms energy: -114.428946 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -601.892201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.892201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.892201 (E_RNA) where: Base-Base interactions energy: -440.028 where: short stacking energy: -174.509 Base-Backbone interact. energy: -0.004 local terms energy: -162.762423 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -611.058333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.058333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.058333 (E_RNA) where: Base-Base interactions energy: -450.380 where: short stacking energy: -180.909 Base-Backbone interact. energy: -0.026 local terms energy: -161.886810 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -24.763 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: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -599.449937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.449937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.449937 (E_RNA) where: Base-Base interactions energy: -435.937 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.079 local terms energy: -163.434569 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -24.601 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: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -574.254338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.254338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.254338 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.282 local terms energy: -146.667198 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -578.323676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.323676 (E_RNA) where: Base-Base interactions energy: -427.403 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.001 local terms energy: -150.919420 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -564.667815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.667815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.667815 (E_RNA) where: Base-Base interactions energy: -424.996 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.815 local terms energy: -138.857334 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -562.254955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.254955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.254955 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.900 local terms energy: -144.571746 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -539.096044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.096044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.096044 (E_RNA) where: Base-Base interactions energy: -405.470 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.150 local terms energy: -133.476270 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -42.563 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: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -562.575793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.575793 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.042 local terms energy: -145.250101 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -412.058997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.058997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.058997 (E_RNA) where: Base-Base interactions energy: -294.589 where: short stacking energy: -121.494 Base-Backbone interact. energy: -0.472 local terms energy: -116.998324 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -28.406 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: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -609.089844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.089844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.089844 (E_RNA) where: Base-Base interactions energy: -443.552 where: short stacking energy: -173.006 Base-Backbone interact. energy: -0.009 local terms energy: -166.686801 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -48.979 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: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -600.336253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.336253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336253 (E_RNA) where: Base-Base interactions energy: -440.705 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.001 local terms energy: -159.699899 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -588.849264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.849264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849264 (E_RNA) where: Base-Base interactions energy: -419.963 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.178 local terms energy: -169.164773 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -26.851 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: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -577.760774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.760774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760774 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.003 local terms energy: -150.602070 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -46.955 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -579.539851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.539851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.539851 (E_RNA) where: Base-Base interactions energy: -424.025 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.007 local terms energy: -155.508156 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -49.449 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: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -572.966717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.966717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.966717 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.016 local terms energy: -154.128526 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -45.373 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: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -552.458960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.458960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.458960 (E_RNA) where: Base-Base interactions energy: -413.417 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.003 local terms energy: -140.748305 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -548.472675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.472675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.472675 (E_RNA) where: Base-Base interactions energy: -401.163 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.011 local terms energy: -147.297722 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -41.258 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: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -537.449996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.449996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.449996 (E_RNA) where: Base-Base interactions energy: -394.598 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.001 local terms energy: -142.851580 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -23.480 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -411.297880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.297880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.297880 (E_RNA) where: Base-Base interactions energy: -299.237 where: short stacking energy: -123.316 Base-Backbone interact. energy: -0.634 local terms energy: -111.426621 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -608.989324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.989324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.989324 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -176.089 Base-Backbone interact. energy: -0.258 local terms energy: -172.426074 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -607.626246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.626246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.626246 (E_RNA) where: Base-Base interactions energy: -444.488 where: short stacking energy: -176.880 Base-Backbone interact. energy: -0.002 local terms energy: -163.136012 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -49.619 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: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -592.813607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.813607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.813607 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.669 local terms energy: -164.829012 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -592.005107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.005107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.005107 (E_RNA) where: Base-Base interactions energy: -434.661 where: short stacking energy: -170.756 Base-Backbone interact. energy: -0.539 local terms energy: -157.287128 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -584.169646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.169646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.169646 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.046 local terms energy: -154.448202 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -562.331945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.331945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.331945 (E_RNA) where: Base-Base interactions energy: -416.002 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.609 local terms energy: -146.399885 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -562.958258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.958258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.958258 (E_RNA) where: Base-Base interactions energy: -418.245 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.004 local terms energy: -144.708951 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -43.557 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: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -550.459382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.459382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.459382 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.025 local terms energy: -144.424029 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -43.422 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: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -530.037389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.037389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.037389 (E_RNA) where: Base-Base interactions energy: -395.787 where: short stacking energy: -154.914 Base-Backbone interact. energy: 0.971 local terms energy: -135.221763 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -36.495 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: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -454.021933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.021933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.021933 (E_RNA) where: Base-Base interactions energy: -326.895 where: short stacking energy: -127.203 Base-Backbone interact. energy: -0.082 local terms energy: -127.044496 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -606.501720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.501720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.501720 (E_RNA) where: Base-Base interactions energy: -441.971 where: short stacking energy: -176.286 Base-Backbone interact. energy: -0.001 local terms energy: -164.529051 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -596.129653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.129653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.129653 (E_RNA) where: Base-Base interactions energy: -429.296 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.151 local terms energy: -168.092944 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -50.998 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: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -581.255604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.255604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.255604 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.014 local terms energy: -155.330331 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -47.080 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: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -584.339715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.339715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.339715 (E_RNA) where: Base-Base interactions energy: -426.775 where: short stacking energy: -169.251 Base-Backbone interact. energy: 0.914 local terms energy: -158.479148 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -46.096 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: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -565.209346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.209346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.209346 (E_RNA) where: Base-Base interactions energy: -415.745 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.065 local terms energy: -149.399067 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -47.287 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: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -555.863557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.863557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.863557 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.011 local terms energy: -136.109957 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -566.145032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.145032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.145032 (E_RNA) where: Base-Base interactions energy: -418.222 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.002 local terms energy: -147.921448 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -548.913255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.913255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.913255 (E_RNA) where: Base-Base interactions energy: -411.446 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.017 local terms energy: -137.461934 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -528.583480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.583480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.583480 (E_RNA) where: Base-Base interactions energy: -389.763 where: short stacking energy: -148.452 Base-Backbone interact. energy: 1.474 local terms energy: -140.294633 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.923 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -479.891634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.891634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.891634 (E_RNA) where: Base-Base interactions energy: -340.742 where: short stacking energy: -127.884 Base-Backbone interact. energy: -0.688 local terms energy: -138.462091 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -610.825884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.825884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.825884 (E_RNA) where: Base-Base interactions energy: -446.817 where: short stacking energy: -178.269 Base-Backbone interact. energy: -0.001 local terms energy: -164.008265 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -599.106999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.106999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.106999 (E_RNA) where: Base-Base interactions energy: -438.870 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.001 local terms energy: -160.235975 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.985 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: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -593.418895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.418895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.418895 (E_RNA) where: Base-Base interactions energy: -438.218 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.240 local terms energy: -154.960269 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -48.350 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: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -560.566777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.566777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.566777 (E_RNA) where: Base-Base interactions energy: -413.904 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.001 local terms energy: -146.801025 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -572.020288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.020288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.020288 (E_RNA) where: Base-Base interactions energy: -415.946 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.001 local terms energy: -156.073623 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -23.458 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: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -562.105651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.105651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.105651 (E_RNA) where: Base-Base interactions energy: -417.720 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.032 local terms energy: -144.354224 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -16.357 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: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -569.937246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.937246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.937246 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.003 local terms energy: -152.402364 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.873 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: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -548.172629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.172629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.172629 (E_RNA) where: Base-Base interactions energy: -410.891 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.084 local terms energy: -137.197158 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -40.273 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: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -527.952891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.952891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.952891 (E_RNA) where: Base-Base interactions energy: -409.376 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.042 local terms energy: -118.534260 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -44.115 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -475.277063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.277063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.277063 (E_RNA) where: Base-Base interactions energy: -344.477 where: short stacking energy: -139.513 Base-Backbone interact. energy: -0.166 local terms energy: -130.633949 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -39.984 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -606.778109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.778109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.778109 (E_RNA) where: Base-Base interactions energy: -449.422 where: short stacking energy: -176.537 Base-Backbone interact. energy: -0.004 local terms energy: -157.351953 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -597.302103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.302103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.302103 (E_RNA) where: Base-Base interactions energy: -441.974 where: short stacking energy: -176.349 Base-Backbone interact. energy: -0.167 local terms energy: -155.160863 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -574.644815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.644815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.644815 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.100 local terms energy: -147.686301 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.218 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -578.592462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.592462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.592462 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.041 local terms energy: -154.564007 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -45.050 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: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -575.164011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.164011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.164011 (E_RNA) where: Base-Base interactions energy: -420.136 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.067 local terms energy: -154.960728 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -19.115 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -558.938032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.938032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.938032 (E_RNA) where: Base-Base interactions energy: -409.218 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.316 local terms energy: -149.404374 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -570.969744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.969744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.969744 (E_RNA) where: Base-Base interactions energy: -426.117 where: short stacking energy: -167.652 Base-Backbone interact. energy: 0.585 local terms energy: -145.438618 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -47.682 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: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -557.868785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.868785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.868785 (E_RNA) where: Base-Base interactions energy: -423.393 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.060 local terms energy: -135.801357 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -535.711655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.711655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.711655 (E_RNA) where: Base-Base interactions energy: -400.013 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.600 local terms energy: -135.098310 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -542.845326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.845326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.845326 (E_RNA) where: Base-Base interactions energy: -399.524 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.213 local terms energy: -143.109079 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.380 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: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -609.542438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.542438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.542438 (E_RNA) where: Base-Base interactions energy: -448.437 where: short stacking energy: -180.338 Base-Backbone interact. energy: -0.043 local terms energy: -162.410144 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -27.360 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: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -594.762767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.762767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.762767 (E_RNA) where: Base-Base interactions energy: -434.778 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.002 local terms energy: -160.407245 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -578.295393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.295393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.295393 (E_RNA) where: Base-Base interactions energy: -425.179 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.406 local terms energy: -152.710705 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.237 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: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -581.852243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.852243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.852243 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.103 local terms energy: -150.273343 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.929 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: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -568.566184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.566184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.566184 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.003 local terms energy: -152.806450 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -24.472 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: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -577.386096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.386096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.386096 (E_RNA) where: Base-Base interactions energy: -424.973 where: short stacking energy: -166.399 Base-Backbone interact. energy: 0.339 local terms energy: -152.751888 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -48.935 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: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -560.404466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.404466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.404466 (E_RNA) where: Base-Base interactions energy: -413.863 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.582 local terms energy: -145.959412 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -47.124 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -554.910719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.910719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.910719 (E_RNA) where: Base-Base interactions energy: -414.532 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.346 local terms energy: -140.033115 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -538.912365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.912365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.912365 (E_RNA) where: Base-Base interactions energy: -397.096 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.014 local terms energy: -141.801977 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.955 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: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -554.357902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.357902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.357902 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.045 local terms energy: -145.549743 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -601.540525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.540525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.540525 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -176.617 Base-Backbone interact. energy: -0.038 local terms energy: -164.155320 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -592.154869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.154869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.154869 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.579 local terms energy: -157.631519 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -596.805176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.805176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.805176 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.728 local terms energy: -168.957402 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -585.472544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.472544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.472544 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.127 local terms energy: -160.790836 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -49.520 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: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -578.992287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.992287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.992287 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.175 local terms energy: -154.919912 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -46.935 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: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -562.104320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.104320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.104320 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.652 local terms energy: -149.464647 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -548.634471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.634471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.634471 (E_RNA) where: Base-Base interactions energy: -400.753 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.293 local terms energy: -147.588909 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -21.739 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -554.514769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.514769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.514769 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.135 local terms energy: -140.841632 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -22.227 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -547.027540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.027540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.027540 (E_RNA) where: Base-Base interactions energy: -401.732 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.149 local terms energy: -145.146527 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -41.313 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: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -518.302072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.302072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.302072 (E_RNA) where: Base-Base interactions energy: -395.423 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.006 local terms energy: -122.872340 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -601.618886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.618886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.618886 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -179.108 Base-Backbone interact. energy: -0.003 local terms energy: -161.673403 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -46.315 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: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -606.563479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.563479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.563479 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.005 local terms energy: -165.975081 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -50.319 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: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -593.642285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.642285 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.013 local terms energy: -157.667537 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -44.109 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: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -573.721869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.721869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.721869 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.246 local terms energy: -146.746915 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -22.700 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: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -567.242771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.242771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.242771 (E_RNA) where: Base-Base interactions energy: -423.801 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.414 local terms energy: -143.578698 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -19.711 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: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -561.713988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.713988 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.718 local terms energy: -136.766044 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -558.868089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.868089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868089 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.468 local terms energy: -137.104989 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.114 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: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -558.562899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.562899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.562899 (E_RNA) where: Base-Base interactions energy: -416.403 where: short stacking energy: -166.681 Base-Backbone interact. energy: 0.024 local terms energy: -142.626268 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -533.272681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.272681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.272681 (E_RNA) where: Base-Base interactions energy: -394.821 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.370 local terms energy: -138.081691 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -40.466 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -521.772355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.772355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.772355 (E_RNA) where: Base-Base interactions energy: -379.648 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.023 local terms energy: -142.102298 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -38.670 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: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -609.089552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.089552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.089552 (E_RNA) where: Base-Base interactions energy: -445.684 where: short stacking energy: -181.593 Base-Backbone interact. energy: -0.005 local terms energy: -163.400748 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -51.628 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: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -601.527598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.527598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.527598 (E_RNA) where: Base-Base interactions energy: -440.862 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.270 local terms energy: -160.395378 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.451 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: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -592.881893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.881893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.881893 (E_RNA) where: Base-Base interactions energy: -431.906 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.374 local terms energy: -160.602594 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -25.905 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: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -594.491713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.491713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491713 (E_RNA) where: Base-Base interactions energy: -439.640 where: short stacking energy: -177.777 Base-Backbone interact. energy: -0.578 local terms energy: -155.506886 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -566.962621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.962621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.962621 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.075 local terms energy: -136.745704 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -556.430990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.430990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430990 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.019 local terms energy: -139.832027 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -20.173 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: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -567.097598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.097598 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.157 local terms energy: -149.270206 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -23.492 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: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -539.979159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.979159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.979159 (E_RNA) where: Base-Base interactions energy: -399.823 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.475 local terms energy: -139.681857 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -540.709399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.709399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.709399 (E_RNA) where: Base-Base interactions energy: -395.359 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.752 local terms energy: -144.597728 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -46.786 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: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -523.611226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.611226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.611226 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -145.056 Base-Backbone interact. energy: -0.738 local terms energy: -142.697094 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -38.679 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: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -605.851253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.851253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.851253 (E_RNA) where: Base-Base interactions energy: -441.090 where: short stacking energy: -175.744 Base-Backbone interact. energy: -0.280 local terms energy: -164.481324 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.877 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: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -589.098818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.098818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.098818 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -169.322 Base-Backbone interact. energy: -1.042 local terms energy: -166.913948 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -593.539697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.539697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.539697 (E_RNA) where: Base-Base interactions energy: -434.802 where: short stacking energy: -174.621 Base-Backbone interact. energy: -0.002 local terms energy: -158.736393 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -582.011933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.011933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.011933 (E_RNA) where: Base-Base interactions energy: -438.195 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.756 local terms energy: -143.060315 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -575.310465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.310465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.310465 (E_RNA) where: Base-Base interactions energy: -421.961 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.478 local terms energy: -152.870679 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -571.538159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.538159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.538159 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.024 local terms energy: -149.501274 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -568.304424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.304424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.304424 (E_RNA) where: Base-Base interactions energy: -425.413 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.008 local terms energy: -142.883603 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.137 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: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -536.533733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.533733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.533733 (E_RNA) where: Base-Base interactions energy: -400.190 where: short stacking energy: -146.955 Base-Backbone interact. energy: -0.193 local terms energy: -137.045633 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -535.213491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.213491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.213491 (E_RNA) where: Base-Base interactions energy: -392.816 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.101 local terms energy: -142.296526 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -41.415 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: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -533.948542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.948542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.948542 (E_RNA) where: Base-Base interactions energy: -396.726 where: short stacking energy: -158.525 Base-Backbone interact. energy: 0.296 local terms energy: -137.518723 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -40.879 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: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -604.471517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.471517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.471517 (E_RNA) where: Base-Base interactions energy: -441.111 where: short stacking energy: -178.994 Base-Backbone interact. energy: -0.659 local terms energy: -162.701764 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -596.498545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.498545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.498545 (E_RNA) where: Base-Base interactions energy: -438.421 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.006 local terms energy: -158.071434 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -587.084144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.084144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.084144 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.042 local terms energy: -156.645954 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -45.784 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: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -577.707466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.707466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.707466 (E_RNA) where: Base-Base interactions energy: -428.084 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.000 local terms energy: -149.623337 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -27.976 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: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -576.396886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.396886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.396886 (E_RNA) where: Base-Base interactions energy: -422.939 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.001 local terms energy: -153.456276 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -47.824 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: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -558.973207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.973207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.973207 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.009 local terms energy: -138.266549 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -18.573 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: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -574.771242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.771242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.771242 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.320 local terms energy: -142.429301 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -543.953844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.953844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.953844 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.052 local terms energy: -144.803964 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -45.493 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: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -537.960763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.960763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.960763 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -149.226 Base-Backbone interact. energy: -0.168 local terms energy: -135.935559 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -15.082 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -513.522985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.522985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.522985 (E_RNA) where: Base-Base interactions energy: -389.898 where: short stacking energy: -150.022 Base-Backbone interact. energy: 0.358 local terms energy: -123.982844 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -42.516 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: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -601.208085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.208085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.208085 (E_RNA) where: Base-Base interactions energy: -442.684 where: short stacking energy: -179.041 Base-Backbone interact. energy: -0.261 local terms energy: -158.262483 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -46.982 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: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -593.232708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.232708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.232708 (E_RNA) where: Base-Base interactions energy: -431.508 where: short stacking energy: -175.802 Base-Backbone interact. energy: -0.007 local terms energy: -161.716971 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -25.691 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: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -586.171198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.171198 (E_RNA) where: Base-Base interactions energy: -421.418 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.041 local terms energy: -164.711878 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -47.534 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: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -588.238156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.238156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.238156 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -172.884 Base-Backbone interact. energy: -0.010 local terms energy: -158.456303 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -563.192335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.192335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.192335 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.493 local terms energy: -145.161128 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -590.394211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.394211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.394211 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.002 local terms energy: -153.644202 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.625 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -561.944643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.944643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944643 (E_RNA) where: Base-Base interactions energy: -415.663 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.013 local terms energy: -146.268750 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -45.417 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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -548.404832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.404832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.404832 (E_RNA) where: Base-Base interactions energy: -413.494 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.034 local terms energy: -137.837008 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.960 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -537.162269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.162269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.162269 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.021 local terms energy: -131.553224 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -19.260 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: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -514.991481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.991481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.991481 (E_RNA) where: Base-Base interactions energy: -386.756 where: short stacking energy: -140.486 Base-Backbone interact. energy: -0.136 local terms energy: -128.099098 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -601.554064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.554064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.554064 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -175.128 Base-Backbone interact. energy: -0.001 local terms energy: -162.310847 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -46.084 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: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -597.119138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.119138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119138 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -175.664 Base-Backbone interact. energy: -0.306 local terms energy: -157.487372 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -25.775 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: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -596.014907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.014907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.014907 (E_RNA) where: Base-Base interactions energy: -443.760 where: short stacking energy: -176.220 Base-Backbone interact. energy: -0.198 local terms energy: -152.057212 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -49.995 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: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -585.670908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.670908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.670908 (E_RNA) where: Base-Base interactions energy: -422.904 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.002 local terms energy: -162.764854 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -25.608 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: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -568.597193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.597193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.597193 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -160.685 Base-Backbone interact. energy: 0.740 local terms energy: -154.329719 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -45.617 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: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -567.192540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.192540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.192540 (E_RNA) where: Base-Base interactions energy: -410.098 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.251 local terms energy: -156.843088 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -45.229 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: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -548.601442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.601442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.601442 (E_RNA) where: Base-Base interactions energy: -404.756 where: short stacking energy: -153.849 Base-Backbone interact. energy: -0.474 local terms energy: -143.371254 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -548.703084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.703084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.703084 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.611 local terms energy: -143.119093 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -24.924 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: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -525.918635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.918635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.918635 (E_RNA) where: Base-Base interactions energy: -398.906 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.011 local terms energy: -127.002261 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -40.319 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: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -549.263798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.263798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.263798 (E_RNA) where: Base-Base interactions energy: -413.257 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.001 local terms energy: -136.005405 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -605.993040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.993040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.993040 (E_RNA) where: Base-Base interactions energy: -446.543 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.129 local terms energy: -159.320822 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -47.431 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: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -598.904406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.904406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.904406 (E_RNA) where: Base-Base interactions energy: -436.439 where: short stacking energy: -173.977 Base-Backbone interact. energy: -0.004 local terms energy: -162.461456 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -594.143972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.143972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.143972 (E_RNA) where: Base-Base interactions energy: -442.147 where: short stacking energy: -175.729 Base-Backbone interact. energy: -0.001 local terms energy: -152.002501 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -579.246445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.246445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.246445 (E_RNA) where: Base-Base interactions energy: -430.193 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.194 local terms energy: -148.859825 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -49.795 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -563.566272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.566272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566272 (E_RNA) where: Base-Base interactions energy: -407.596 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.439 local terms energy: -155.530539 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -551.285413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.285413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.285413 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.042 local terms energy: -136.301989 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -557.053077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.053077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.053077 (E_RNA) where: Base-Base interactions energy: -407.998 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.282 local terms energy: -148.773513 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -42.274 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: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -549.488474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.488474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.488474 (E_RNA) where: Base-Base interactions energy: -406.468 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.587 local terms energy: -142.433371 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -531.847483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.847483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.847483 (E_RNA) where: Base-Base interactions energy: -402.210 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.165 local terms energy: -129.472828 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -41.217 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: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -530.513108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.513108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.513108 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.007 local terms energy: -128.534767 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -41.731 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: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -602.100717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.100717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.100717 (E_RNA) where: Base-Base interactions energy: -432.928 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.001 local terms energy: -169.172227 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -25.829 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -602.957278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.957278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.957278 (E_RNA) where: Base-Base interactions energy: -435.557 where: short stacking energy: -171.880 Base-Backbone interact. energy: -0.148 local terms energy: -167.869834 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.955 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: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -598.621041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.621041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.621041 (E_RNA) where: Base-Base interactions energy: -436.837 where: short stacking energy: -175.467 Base-Backbone interact. energy: -0.001 local terms energy: -161.783447 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -25.754 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: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -585.560277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.560277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.560277 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.003 local terms energy: -160.996466 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.095 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -568.436185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.436185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.436185 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.054 local terms energy: -151.138923 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.911 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -564.757746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.757746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.757746 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.123 local terms energy: -143.748197 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -562.200271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.200271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.200271 (E_RNA) where: Base-Base interactions energy: -420.918 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.155 local terms energy: -141.127304 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -47.723 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -553.445296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.445296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.445296 (E_RNA) where: Base-Base interactions energy: -427.024 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.166 local terms energy: -126.255385 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -41.953 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -542.839406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.839406 (E_RNA) where: Base-Base interactions energy: -417.252 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.002 local terms energy: -125.585480 where: bonds (distance) C4'-P energy: -7.103 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -521.597239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.597239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.597239 (E_RNA) where: Base-Base interactions energy: -388.767 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.117 local terms energy: -132.712615 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -38.920 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: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -609.174241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.174241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.174241 (E_RNA) where: Base-Base interactions energy: -445.471 where: short stacking energy: -178.177 Base-Backbone interact. energy: -0.004 local terms energy: -163.699611 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -22.555 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: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -596.494074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.494074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.494074 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -176.862 Base-Backbone interact. energy: -0.008 local terms energy: -165.350117 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.611 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: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -590.465423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.465423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.465423 (E_RNA) where: Base-Base interactions energy: -434.749 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.011 local terms energy: -157.202556 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -43.635 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: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -576.725180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.725180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.725180 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -167.236 Base-Backbone interact. energy: -1.023 local terms energy: -154.258461 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -43.870 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: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -574.969325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.969325 (E_RNA) where: Base-Base interactions energy: -422.015 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.007 local terms energy: -152.947704 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -565.800904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.800904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.800904 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.095 local terms energy: -138.271031 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -43.900 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: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -544.658367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.658367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.658367 (E_RNA) where: Base-Base interactions energy: -410.253 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.591 local terms energy: -133.814557 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -546.180042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.180042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.180042 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.070 local terms energy: -133.620372 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -43.520 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: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -536.194179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.194179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.194179 (E_RNA) where: Base-Base interactions energy: -396.311 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.145 local terms energy: -140.459736 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -21.463 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: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -513.074096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.074096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.074096 (E_RNA) where: Base-Base interactions energy: -378.123 where: short stacking energy: -145.550 Base-Backbone interact. energy: -0.062 local terms energy: -134.888562 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -41.677 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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -604.804021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.804021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.804021 (E_RNA) where: Base-Base interactions energy: -441.935 where: short stacking energy: -175.039 Base-Backbone interact. energy: -0.001 local terms energy: -162.867895 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -47.982 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: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -601.347501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.347501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.347501 (E_RNA) where: Base-Base interactions energy: -441.935 where: short stacking energy: -173.986 Base-Backbone interact. energy: -0.560 local terms energy: -158.852837 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -20.544 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -592.442539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.442539 (E_RNA) where: Base-Base interactions energy: -426.724 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.048 local terms energy: -165.670588 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -578.346959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.346959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.346959 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.013 local terms energy: -156.389046 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -46.524 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: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -575.872873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.872873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872873 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -169.245 Base-Backbone interact. energy: 0.204 local terms energy: -144.728849 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.118 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: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -572.120839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.120839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.120839 (E_RNA) where: Base-Base interactions energy: -422.053 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.002 local terms energy: -150.066211 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -47.965 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: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -553.648814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.648814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.648814 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.150 local terms energy: -139.960095 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -519.470067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.470067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.470067 (E_RNA) where: Base-Base interactions energy: -384.293 where: short stacking energy: -149.044 Base-Backbone interact. energy: 0.015 local terms energy: -135.596014 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -523.890920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.890920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.890920 (E_RNA) where: Base-Base interactions energy: -401.212 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.170 local terms energy: -122.509352 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -38.949 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: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -495.816858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.816858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.816858 (E_RNA) where: Base-Base interactions energy: -381.182 where: short stacking energy: -148.240 Base-Backbone interact. energy: 0.108 local terms energy: -114.814665 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -612.831403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.831403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.831403 (E_RNA) where: Base-Base interactions energy: -443.554 where: short stacking energy: -178.581 Base-Backbone interact. energy: -0.001 local terms energy: -169.276722 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.795 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: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -599.713282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.713282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.713282 (E_RNA) where: Base-Base interactions energy: -440.611 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.002 local terms energy: -159.519630 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -19.090 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: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -580.964814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.964814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.964814 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.067 local terms energy: -150.581185 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -584.425677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.425677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.425677 (E_RNA) where: Base-Base interactions energy: -432.654 where: short stacking energy: -171.418 Base-Backbone interact. energy: 1.891 local terms energy: -155.037040 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -582.195334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.195334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.195334 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.001 local terms energy: -154.688280 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -47.748 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -557.912914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.912914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.912914 (E_RNA) where: Base-Base interactions energy: -420.635 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.943 local terms energy: -136.335184 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -557.230062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.230062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.230062 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -173.538 Base-Backbone interact. energy: -0.807 local terms energy: -127.302254 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -46.349 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -558.440025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.440025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.440025 (E_RNA) where: Base-Base interactions energy: -410.764 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.005 local terms energy: -147.671210 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -45.073 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: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -477.234876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.234876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.234876 (E_RNA) where: Base-Base interactions energy: -358.743 where: short stacking energy: -136.633 Base-Backbone interact. energy: -0.291 local terms energy: -118.200752 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -38.783 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: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -499.120263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.120263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.120263 (E_RNA) where: Base-Base interactions energy: -385.019 where: short stacking energy: -144.967 Base-Backbone interact. energy: 0.227 local terms energy: -114.327439 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -36.960 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: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -616.244572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.244572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.244572 (E_RNA) where: Base-Base interactions energy: -446.840 where: short stacking energy: -179.899 Base-Backbone interact. energy: -0.004 local terms energy: -169.400492 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -49.832 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: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -600.575204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.575204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.575204 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -174.300 Base-Backbone interact. energy: -0.001 local terms energy: -162.330604 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -23.424 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: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -585.445131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.445131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.445131 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -168.147 Base-Backbone interact. energy: -1.230 local terms energy: -159.389043 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -25.439 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: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -563.035932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.035932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.035932 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.214 local terms energy: -150.365082 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.904 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: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -573.034288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.034288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.034288 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.001 local terms energy: -145.871557 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -562.523057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.523057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.523057 (E_RNA) where: Base-Base interactions energy: -426.835 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.052 local terms energy: -135.635395 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -565.862251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.862251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.862251 (E_RNA) where: Base-Base interactions energy: -423.124 where: short stacking energy: -173.292 Base-Backbone interact. energy: -0.589 local terms energy: -142.149886 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -555.679145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.679145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.679145 (E_RNA) where: Base-Base interactions energy: -406.919 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.583 local terms energy: -148.483981 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -542.386599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.386599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.386599 (E_RNA) where: Base-Base interactions energy: -405.773 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.132 local terms energy: -136.481738 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -21.119 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -459.185343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.185343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.185343 (E_RNA) where: Base-Base interactions energy: -323.900 where: short stacking energy: -126.316 Base-Backbone interact. energy: -0.015 local terms energy: -135.269836 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -34.389 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: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -606.853256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.853256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.853256 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.001 local terms energy: -171.695732 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -28.622 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -592.507023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.507023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.507023 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.042 local terms energy: -172.986899 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -593.058175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.058175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058175 (E_RNA) where: Base-Base interactions energy: -431.087 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.004 local terms energy: -161.967735 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -47.760 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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -576.462670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.462670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462670 (E_RNA) where: Base-Base interactions energy: -418.262 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.042 local terms energy: -158.158485 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -47.406 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: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -576.128860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.128860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.128860 (E_RNA) where: Base-Base interactions energy: -432.372 where: short stacking energy: -177.772 Base-Backbone interact. energy: -0.157 local terms energy: -143.599488 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -564.798829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.798829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.798829 (E_RNA) where: Base-Base interactions energy: -416.872 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.098 local terms energy: -147.828122 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -19.299 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -556.573035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.573035 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.126 local terms energy: -140.983728 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -44.929 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: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -549.618701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.618701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.618701 (E_RNA) where: Base-Base interactions energy: -408.200 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.243 local terms energy: -141.176364 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -44.302 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: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -556.405739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.405739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.405739 (E_RNA) where: Base-Base interactions energy: -416.542 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.204 local terms energy: -139.658968 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -45.326 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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -430.059428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.059428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.059428 (E_RNA) where: Base-Base interactions energy: -310.652 where: short stacking energy: -124.927 Base-Backbone interact. energy: -0.044 local terms energy: -120.061268 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -613.639561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.639561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.639561 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -174.860 Base-Backbone interact. energy: -0.158 local terms energy: -167.701625 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -27.575 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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -590.747865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.747865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.747865 (E_RNA) where: Base-Base interactions energy: -424.117 where: short stacking energy: -172.730 Base-Backbone interact. energy: -0.008 local terms energy: -168.987966 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -596.385195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.385195 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -176.372 Base-Backbone interact. energy: -0.098 local terms energy: -158.473394 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -585.879588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.879588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.879588 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -175.219 Base-Backbone interact. energy: -0.041 local terms energy: -149.214481 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -47.593 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: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -569.710460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.710460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.710460 (E_RNA) where: Base-Base interactions energy: -421.556 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.337 local terms energy: -147.817717 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -559.528530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.528530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.528530 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.340 local terms energy: -140.465678 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -42.628 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: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -555.426838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.426838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.426838 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.001 local terms energy: -142.894563 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -17.312 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -552.070274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.070274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.070274 (E_RNA) where: Base-Base interactions energy: -402.201 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.198 local terms energy: -149.671583 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.422 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: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -555.060486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.060486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.060486 (E_RNA) where: Base-Base interactions energy: -415.116 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.001 local terms energy: -139.943733 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -468.838101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.838101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.838101 (E_RNA) where: Base-Base interactions energy: -345.640 where: short stacking energy: -127.758 Base-Backbone interact. energy: 5.473 local terms energy: -128.671802 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -34.875 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: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -611.715138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.715138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.715138 (E_RNA) where: Base-Base interactions energy: -442.656 where: short stacking energy: -175.860 Base-Backbone interact. energy: -0.370 local terms energy: -168.689052 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -601.502425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.502425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.502425 (E_RNA) where: Base-Base interactions energy: -440.379 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.001 local terms energy: -161.122331 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.298 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: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -591.085354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.085354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.085354 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.002 local terms energy: -153.146870 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -47.092 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: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -585.530691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.530691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.530691 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.412 local terms energy: -159.526891 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -570.339316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.339316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.339316 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.003 local terms energy: -144.284912 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.721 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: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -572.173421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.173421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.173421 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -168.557 Base-Backbone interact. energy: -1.043 local terms energy: -139.343224 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -45.571 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: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -567.648267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.648267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.648267 (E_RNA) where: Base-Base interactions energy: -416.787 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.001 local terms energy: -150.860420 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.309 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: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -546.981828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.981828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.981828 (E_RNA) where: Base-Base interactions energy: -404.147 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.089 local terms energy: -142.746103 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -45.617 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -547.743616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.743616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.743616 (E_RNA) where: Base-Base interactions energy: -406.990 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.360 local terms energy: -140.393030 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.955 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: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -512.966485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.966485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.966485 (E_RNA) where: Base-Base interactions energy: -395.191 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.009 local terms energy: -117.766757 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -611.155761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.155761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.155761 (E_RNA) where: Base-Base interactions energy: -438.354 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.083 local terms energy: -172.718667 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -25.198 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: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -608.955019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.955019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.955019 (E_RNA) where: Base-Base interactions energy: -443.201 where: short stacking energy: -175.402 Base-Backbone interact. energy: -0.001 local terms energy: -165.752297 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -594.108419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.108419 (E_RNA) where: Base-Base interactions energy: -437.705 where: short stacking energy: -176.280 Base-Backbone interact. energy: -0.002 local terms energy: -156.401817 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -26.029 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: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -580.629135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.629135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.629135 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.006 local terms energy: -151.834915 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -15.974 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: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -577.282213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.282213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.282213 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.284 local terms energy: -150.333583 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -578.328896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.328896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.328896 (E_RNA) where: Base-Base interactions energy: -432.207 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.001 local terms energy: -146.120654 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -22.557 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: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -556.715814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.715814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.715814 (E_RNA) where: Base-Base interactions energy: -413.951 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.122 local terms energy: -142.643512 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -20.667 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -541.185647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.185647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.185647 (E_RNA) where: Base-Base interactions energy: -413.885 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.198 local terms energy: -128.182525 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -17.634 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: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -534.665124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.665124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.665124 (E_RNA) where: Base-Base interactions energy: -394.690 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.308 local terms energy: -139.666961 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -42.502 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: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -513.256323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.256323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.256323 (E_RNA) where: Base-Base interactions energy: -391.887 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.375 local terms energy: -120.994381 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -38.020 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: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -609.998564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.998564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.998564 (E_RNA) where: Base-Base interactions energy: -437.821 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.615 local terms energy: -171.561627 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -49.279 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: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -598.115978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.115978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.115978 (E_RNA) where: Base-Base interactions energy: -443.576 where: short stacking energy: -177.126 Base-Backbone interact. energy: -0.001 local terms energy: -154.538931 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -596.129597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.129597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.129597 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -176.449 Base-Backbone interact. energy: -0.042 local terms energy: -160.013205 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -575.779042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.779042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.779042 (E_RNA) where: Base-Base interactions energy: -423.239 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.000 local terms energy: -153.453294 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -578.475112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.475112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.475112 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.058 local terms energy: -151.334906 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.241 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: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -579.643014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.643014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.643014 (E_RNA) where: Base-Base interactions energy: -431.460 where: short stacking energy: -177.379 Base-Backbone interact. energy: -0.064 local terms energy: -148.118598 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.662 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: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -557.308999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.308999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.308999 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.003 local terms energy: -143.216934 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -533.151910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.151910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.151910 (E_RNA) where: Base-Base interactions energy: -400.565 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.005 local terms energy: -132.582100 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -37.928 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: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -536.356845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.356845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.356845 (E_RNA) where: Base-Base interactions energy: -405.981 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.046 local terms energy: -130.329797 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -23.867 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -537.612053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.612053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.612053 (E_RNA) where: Base-Base interactions energy: -398.644 where: short stacking energy: -155.557 Base-Backbone interact. energy: 4.019 local terms energy: -142.987042 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -46.625 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: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -606.170636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.170636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.170636 (E_RNA) where: Base-Base interactions energy: -434.132 where: short stacking energy: -174.795 Base-Backbone interact. energy: -0.312 local terms energy: -171.726310 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -603.863332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.863332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.863332 (E_RNA) where: Base-Base interactions energy: -445.828 where: short stacking energy: -177.242 Base-Backbone interact. energy: -0.617 local terms energy: -157.418209 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -25.275 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: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -592.894145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.894145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.894145 (E_RNA) where: Base-Base interactions energy: -437.953 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.000 local terms energy: -155.628502 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -578.138628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.138628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.138628 (E_RNA) where: Base-Base interactions energy: -428.091 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.012 local terms energy: -150.057676 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -569.383094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.383094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.383094 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.030 local terms energy: -150.440566 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -23.080 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: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -573.810629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.810629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.810629 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.002 local terms energy: -155.084954 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -46.800 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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -540.139419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.139419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.139419 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.062 local terms energy: -140.618087 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -41.918 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: 302 Temperature: 1.250000 Total energy: -538.267257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.267257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.267257 (E_RNA) where: Base-Base interactions energy: -392.994 where: short stacking energy: -147.881 Base-Backbone interact. energy: 0.417 local terms energy: -145.689690 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -534.264746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.264746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.264746 (E_RNA) where: Base-Base interactions energy: -399.181 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.335 local terms energy: -134.748559 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -534.499769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.499769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.499769 (E_RNA) where: Base-Base interactions energy: -396.832 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.440 local terms energy: -137.227347 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -613.174717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.174717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.174717 (E_RNA) where: Base-Base interactions energy: -444.052 where: short stacking energy: -177.322 Base-Backbone interact. energy: -0.628 local terms energy: -168.495604 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -604.616222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.616222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.616222 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -174.976 Base-Backbone interact. energy: -0.240 local terms energy: -168.408563 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -52.072 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: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -584.860110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.860110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860110 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -176.557 Base-Backbone interact. energy: -0.078 local terms energy: -153.141481 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -21.819 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -585.815081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.815081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.815081 (E_RNA) where: Base-Base interactions energy: -426.717 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.133 local terms energy: -158.964988 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -47.030 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: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -564.954941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.954941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.954941 (E_RNA) where: Base-Base interactions energy: -422.267 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.042 local terms energy: -143.120062 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -22.103 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: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -564.358543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.358543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.358543 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.631 local terms energy: -152.632215 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -538.729788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.729788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.729788 (E_RNA) where: Base-Base interactions energy: -402.990 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.137 local terms energy: -135.602505 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -39.350 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: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -536.710378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.710378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.710378 (E_RNA) where: Base-Base interactions energy: -398.791 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.183 local terms energy: -137.736817 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -18.300 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -533.280865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.280865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.280865 (E_RNA) where: Base-Base interactions energy: -387.166 where: short stacking energy: -153.573 Base-Backbone interact. energy: 0.818 local terms energy: -148.895242 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.389 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: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -519.833536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.833536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.833536 (E_RNA) where: Base-Base interactions energy: -389.391 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.141 local terms energy: -130.849358 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -604.148424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148424 (E_RNA) where: Base-Base interactions energy: -438.180 where: short stacking energy: -177.849 Base-Backbone interact. energy: -0.813 local terms energy: -165.155539 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.509 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: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -600.688611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.688611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.688611 (E_RNA) where: Base-Base interactions energy: -438.476 where: short stacking energy: -175.298 Base-Backbone interact. energy: -0.317 local terms energy: -161.895257 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -588.656663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.656663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.656663 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.505 local terms energy: -160.664830 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -593.236413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.236413 (E_RNA) where: Base-Base interactions energy: -431.388 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.039 local terms energy: -162.682523 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -577.642134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.642134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.642134 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.201 local terms energy: -152.872352 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -46.586 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: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -563.054291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.054291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.054291 (E_RNA) where: Base-Base interactions energy: -418.168 where: short stacking energy: -164.822 Base-Backbone interact. energy: -0.740 local terms energy: -144.330049 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -539.866464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.866464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.866464 (E_RNA) where: Base-Base interactions energy: -398.740 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.277 local terms energy: -142.180855 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -551.233518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.233518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.233518 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.014 local terms energy: -143.316295 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -17.981 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -548.262252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.262252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.262252 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.361 local terms energy: -151.560740 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -520.121296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.121296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.121296 (E_RNA) where: Base-Base interactions energy: -374.886 where: short stacking energy: -141.450 Base-Backbone interact. energy: -0.036 local terms energy: -145.784409 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -600.405534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.405534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.405534 (E_RNA) where: Base-Base interactions energy: -434.513 where: short stacking energy: -174.359 Base-Backbone interact. energy: -0.514 local terms energy: -165.379469 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -592.123272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.123272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.123272 (E_RNA) where: Base-Base interactions energy: -428.953 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.002 local terms energy: -163.168223 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -50.147 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: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -591.720500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.720500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.720500 (E_RNA) where: Base-Base interactions energy: -426.131 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.032 local terms energy: -165.557070 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -47.091 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: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -591.971711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.971711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.971711 (E_RNA) where: Base-Base interactions energy: -431.468 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.433 local terms energy: -160.071012 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -46.417 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: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -577.532429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.532429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.532429 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.003 local terms energy: -151.553685 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -21.060 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: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -553.441673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.441673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.441673 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.755 local terms energy: -139.832751 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -540.716952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.716952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.716952 (E_RNA) where: Base-Base interactions energy: -399.394 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.111 local terms energy: -141.211507 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -45.019 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -558.243831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.243831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.243831 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.097 local terms energy: -147.752615 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -540.515466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.515466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.515466 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.250 local terms energy: -137.935395 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -44.252 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: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -527.846048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.846048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.846048 (E_RNA) where: Base-Base interactions energy: -395.796 where: short stacking energy: -156.790 Base-Backbone interact. energy: 0.595 local terms energy: -133.618527 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -21.639 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: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -597.685219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.685219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.685219 (E_RNA) where: Base-Base interactions energy: -435.619 where: short stacking energy: -169.651 Base-Backbone interact. energy: -1.166 local terms energy: -160.900501 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -603.459725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.459725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.459725 (E_RNA) where: Base-Base interactions energy: -439.169 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.005 local terms energy: -164.285166 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -23.840 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -590.043100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.043100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043100 (E_RNA) where: Base-Base interactions energy: -430.278 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.047 local terms energy: -159.768018 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.257 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: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -579.978762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.978762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.978762 (E_RNA) where: Base-Base interactions energy: -420.075 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.067 local terms energy: -160.317744 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -569.301821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.301821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.301821 (E_RNA) where: Base-Base interactions energy: -433.389 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.001 local terms energy: -135.911732 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -44.525 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: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -569.685428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.685428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.685428 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.001 local terms energy: -154.446333 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -48.786 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -556.609819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.609819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.609819 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.591 local terms energy: -146.206240 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -551.374083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.374083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.374083 (E_RNA) where: Base-Base interactions energy: -410.134 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.001 local terms energy: -141.239093 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -15.560 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -551.062827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.062827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.062827 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.676 local terms energy: -155.896587 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.117 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: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -493.763961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.763961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.763961 (E_RNA) where: Base-Base interactions energy: -371.262 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.480 local terms energy: -122.021234 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -34.528 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: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -608.872633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.872633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.872633 (E_RNA) where: Base-Base interactions energy: -442.334 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.002 local terms energy: -166.537354 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -595.974879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.974879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.974879 (E_RNA) where: Base-Base interactions energy: -441.847 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.604 local terms energy: -153.621392 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -592.910958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.910958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.910958 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -173.615 Base-Backbone interact. energy: -0.003 local terms energy: -156.558352 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -585.175438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.175438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.175438 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.001 local terms energy: -157.374213 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.627 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: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -558.334215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.334215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.334215 (E_RNA) where: Base-Base interactions energy: -414.057 where: short stacking energy: -165.195 Base-Backbone interact. energy: 0.365 local terms energy: -144.641785 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -17.888 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -568.611201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.611201 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.123 local terms energy: -153.110959 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -46.652 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: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -552.062549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.062549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.062549 (E_RNA) where: Base-Base interactions energy: -412.585 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.368 local terms energy: -139.109762 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -45.315 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -542.569186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.569186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.569186 (E_RNA) where: Base-Base interactions energy: -412.517 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.408 local terms energy: -129.794806 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -542.883108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.883108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.883108 (E_RNA) where: Base-Base interactions energy: -404.139 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.045 local terms energy: -138.698624 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -16.119 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: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -522.728551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.728551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.728551 (E_RNA) where: Base-Base interactions energy: -396.297 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.307 local terms energy: -126.125014 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -605.485390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.485390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.485390 (E_RNA) where: Base-Base interactions energy: -441.268 where: short stacking energy: -177.462 Base-Backbone interact. energy: -0.167 local terms energy: -164.051108 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.476 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -601.964711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.964711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.964711 (E_RNA) where: Base-Base interactions energy: -434.484 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.579 local terms energy: -166.901195 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.865 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: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -591.632910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.632910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.632910 (E_RNA) where: Base-Base interactions energy: -441.028 where: short stacking energy: -175.913 Base-Backbone interact. energy: -0.002 local terms energy: -151.766994 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -587.828170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.828170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828170 (E_RNA) where: Base-Base interactions energy: -439.066 where: short stacking energy: -173.685 Base-Backbone interact. energy: -0.005 local terms energy: -148.757417 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -584.209888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.209888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.209888 (E_RNA) where: Base-Base interactions energy: -425.720 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.450 local terms energy: -158.040355 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -50.607 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: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -562.066468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.066468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.066468 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.112 local terms energy: -147.477807 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -41.964 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -553.736298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.736298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.736298 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.246 local terms energy: -141.852625 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -553.734890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.734890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.734890 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.002 local terms energy: -130.265173 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -46.959 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: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -536.512493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.512493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.512493 (E_RNA) where: Base-Base interactions energy: -403.798 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.429 local terms energy: -132.285595 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -41.569 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: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -511.142002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.142002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.142002 (E_RNA) where: Base-Base interactions energy: -388.316 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.027 local terms energy: -122.798884 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -601.979050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.979050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.979050 (E_RNA) where: Base-Base interactions energy: -437.998 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.001 local terms energy: -163.980479 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -23.770 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: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -601.932391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.932391 (E_RNA) where: Base-Base interactions energy: -442.638 where: short stacking energy: -173.414 Base-Backbone interact. energy: -0.363 local terms energy: -162.257857 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -594.943686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.943686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.943686 (E_RNA) where: Base-Base interactions energy: -437.176 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.002 local terms energy: -159.853114 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -26.135 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: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -586.122909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.122909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.122909 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.003 local terms energy: -160.033726 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -24.831 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: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -559.297374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.297374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.297374 (E_RNA) where: Base-Base interactions energy: -412.032 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.326 local terms energy: -146.939870 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -20.519 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: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -557.652304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.652304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.652304 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.042 local terms energy: -142.719061 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -566.587859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.587859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.587859 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.298 local terms energy: -144.522433 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -26.976 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -543.983224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.983224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.983224 (E_RNA) where: Base-Base interactions energy: -401.309 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.011 local terms energy: -142.662963 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -19.897 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -542.772501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.772501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.772501 (E_RNA) where: Base-Base interactions energy: -405.037 where: short stacking energy: -157.761 Base-Backbone interact. energy: 0.840 local terms energy: -138.575203 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -43.335 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: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -537.511234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.511234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.511234 (E_RNA) where: Base-Base interactions energy: -396.343 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.054 local terms energy: -141.114681 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -606.685876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.685876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685876 (E_RNA) where: Base-Base interactions energy: -445.768 where: short stacking energy: -180.068 Base-Backbone interact. energy: -0.569 local terms energy: -160.991811 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -600.175133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.175133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.175133 (E_RNA) where: Base-Base interactions energy: -443.378 where: short stacking energy: -176.806 Base-Backbone interact. energy: -0.001 local terms energy: -156.795634 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -25.356 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: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -589.608134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.608134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.608134 (E_RNA) where: Base-Base interactions energy: -426.593 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.351 local terms energy: -162.664533 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -46.363 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: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -581.935478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.935478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.935478 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.338 local terms energy: -159.456767 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -571.543221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.543221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.543221 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.141 local terms energy: -150.266542 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -19.124 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: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -564.022506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.022506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.022506 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.216 local terms energy: -147.359547 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -44.709 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: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -541.706728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.706728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.706728 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.153 local terms energy: -147.099002 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.539 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: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -558.010996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.010996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.010996 (E_RNA) where: Base-Base interactions energy: -413.739 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.056 local terms energy: -144.216414 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -39.879 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: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -540.672701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.672701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.672701 (E_RNA) where: Base-Base interactions energy: -391.811 where: short stacking energy: -149.958 Base-Backbone interact. energy: -0.007 local terms energy: -148.855393 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -552.484860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.484860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.484860 (E_RNA) where: Base-Base interactions energy: -403.750 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.080 local terms energy: -148.654876 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -43.231 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: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -600.521014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.521014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.521014 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.004 local terms energy: -157.522507 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -46.723 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: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -599.683800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.683800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.683800 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -175.866 Base-Backbone interact. energy: -0.041 local terms energy: -162.251251 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -47.406 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -605.087074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.087074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.087074 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.000 local terms energy: -169.361741 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -49.281 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: 311 Temperature: 1.050000 Total energy: -571.978236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.978236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.978236 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.081 local terms energy: -154.256280 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -47.697 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: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -571.739723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.739723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.739723 (E_RNA) where: Base-Base interactions energy: -425.369 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.035 local terms energy: -146.335885 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.970 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: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -546.933888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.933888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.933888 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.031 local terms energy: -142.386333 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -44.832 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: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -564.817091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.817091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.817091 (E_RNA) where: Base-Base interactions energy: -419.859 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.001 local terms energy: -144.956555 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -44.899 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: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -565.435143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.435143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.435143 (E_RNA) where: Base-Base interactions energy: -412.674 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.047 local terms energy: -152.714227 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -44.600 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: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -517.885805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.885805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.885805 (E_RNA) where: Base-Base interactions energy: -386.283 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.004 local terms energy: -131.598512 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -41.881 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: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -539.556469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.556469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.556469 (E_RNA) where: Base-Base interactions energy: -402.371 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.008 local terms energy: -137.177349 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -605.133225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.133225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.133225 (E_RNA) where: Base-Base interactions energy: -447.361 where: short stacking energy: -177.521 Base-Backbone interact. energy: -0.003 local terms energy: -158.184838 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -601.424298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.424298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424298 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -176.105 Base-Backbone interact. energy: -0.289 local terms energy: -158.662592 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -579.543851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.543851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.543851 (E_RNA) where: Base-Base interactions energy: -428.033 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.654 local terms energy: -151.590097 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -578.520004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.520004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.520004 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -166.803 Base-Backbone interact. energy: 0.016 local terms energy: -156.023464 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -26.406 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: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -565.846493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.846493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.846493 (E_RNA) where: Base-Base interactions energy: -416.569 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.012 local terms energy: -149.264910 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -573.301640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.301640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.301640 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.003 local terms energy: -147.281767 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.001 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: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -557.628964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.628964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.628964 (E_RNA) where: Base-Base interactions energy: -409.355 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.071 local terms energy: -148.203394 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -20.699 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -538.764005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.764005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.764005 (E_RNA) where: Base-Base interactions energy: -400.541 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.414 local terms energy: -137.808741 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -43.899 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: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -519.501483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.501483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.501483 (E_RNA) where: Base-Base interactions energy: -382.698 where: short stacking energy: -146.175 Base-Backbone interact. energy: -0.175 local terms energy: -136.628532 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -40.168 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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -533.171842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.171842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.171842 (E_RNA) where: Base-Base interactions energy: -397.661 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.384 local terms energy: -135.126170 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -40.654 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: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -593.649014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.649014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.649014 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -173.342 Base-Backbone interact. energy: -0.080 local terms energy: -154.791261 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -47.274 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: 313 Temperature: 0.950000 Total energy: -602.251971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.251971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.251971 (E_RNA) where: Base-Base interactions energy: -437.942 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.241 local terms energy: -164.068105 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.549 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: 313 Temperature: 1.000000 Total energy: -584.439205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.439205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.439205 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -166.058 Base-Backbone interact. energy: 0.345 local terms energy: -163.885404 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.909 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: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -587.130461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.130461 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.791 local terms energy: -155.058753 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -24.033 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: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -579.283065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.283065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.283065 (E_RNA) where: Base-Base interactions energy: -426.011 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.000 local terms energy: -153.271290 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -569.665236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.665236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.665236 (E_RNA) where: Base-Base interactions energy: -418.519 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.042 local terms energy: -151.104695 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -45.713 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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -560.835190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.835190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.835190 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.016 local terms energy: -150.861867 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -23.626 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: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -556.866844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.866844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.866844 (E_RNA) where: Base-Base interactions energy: -413.364 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.005 local terms energy: -143.498150 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.917 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: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -515.164767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.164767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.164767 (E_RNA) where: Base-Base interactions energy: -375.931 where: short stacking energy: -142.670 Base-Backbone interact. energy: -0.471 local terms energy: -138.762397 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -37.279 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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -535.420229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.420229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.420229 (E_RNA) where: Base-Base interactions energy: -405.811 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.062 local terms energy: -130.003654 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -605.749512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.749512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.749512 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -177.444 Base-Backbone interact. energy: -0.172 local terms energy: -164.793937 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -49.204 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: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -584.125969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.125969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.125969 (E_RNA) where: Base-Base interactions energy: -430.671 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.413 local terms energy: -153.995891 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.400 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: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -584.494648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.494648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.494648 (E_RNA) where: Base-Base interactions energy: -432.645 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.022 local terms energy: -151.827416 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -582.298596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298596 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -175.429 Base-Backbone interact. energy: -0.340 local terms energy: -149.387580 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -49.509 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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -580.868656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.868656 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.000 local terms energy: -161.410219 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.119 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: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -580.744075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744075 (E_RNA) where: Base-Base interactions energy: -416.427 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.735 local terms energy: -163.581754 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -569.416055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.416055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.416055 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.252 local terms energy: -149.277196 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -44.130 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: 314 Temperature: 1.250000 Total energy: -531.784858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.784858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.784858 (E_RNA) where: Base-Base interactions energy: -402.215 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.376 local terms energy: -129.194130 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -39.761 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: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -533.721268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.721268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.721268 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -154.046 Base-Backbone interact. energy: -0.025 local terms energy: -137.644913 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -525.166103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.166103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.166103 (E_RNA) where: Base-Base interactions energy: -379.536 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.401 local terms energy: -145.228648 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -15.635 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -613.760052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.760052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.760052 (E_RNA) where: Base-Base interactions energy: -443.286 where: short stacking energy: -180.012 Base-Backbone interact. energy: -0.002 local terms energy: -170.472039 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -25.042 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -592.437246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.437246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.437246 (E_RNA) where: Base-Base interactions energy: -435.943 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.281 local terms energy: -156.213551 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -48.950 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: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -594.790445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.790445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.790445 (E_RNA) where: Base-Base interactions energy: -430.398 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.012 local terms energy: -164.664540 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -27.248 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: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -574.902517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.902517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.902517 (E_RNA) where: Base-Base interactions energy: -425.899 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.300 local terms energy: -148.703619 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -46.296 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: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -574.748284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.748284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.748284 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.008 local terms energy: -153.845426 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -578.132846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.132846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.132846 (E_RNA) where: Base-Base interactions energy: -425.602 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.001 local terms energy: -152.530178 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -24.870 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: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -561.978519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.978519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.978519 (E_RNA) where: Base-Base interactions energy: -408.030 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.531 local terms energy: -154.110958 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -540.493399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.493399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.493399 (E_RNA) where: Base-Base interactions energy: -400.617 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.022 local terms energy: -139.854451 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -18.149 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: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -538.493690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.493690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.493690 (E_RNA) where: Base-Base interactions energy: -405.129 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.070 local terms energy: -133.293966 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -41.254 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: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -541.355779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.355779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.355779 (E_RNA) where: Base-Base interactions energy: -405.217 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.006 local terms energy: -136.555076 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -601.142306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.142306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.142306 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -175.335 Base-Backbone interact. energy: -0.001 local terms energy: -160.463908 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -603.222122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.222122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.222122 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.552 local terms energy: -164.716595 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -577.780268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.780268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.780268 (E_RNA) where: Base-Base interactions energy: -423.190 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.505 local terms energy: -156.232634 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.154 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: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -586.368261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.368261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.368261 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.007 local terms energy: -163.050155 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -47.140 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: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -578.230065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.230065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.230065 (E_RNA) where: Base-Base interactions energy: -424.413 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.218 local terms energy: -153.599403 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -566.420954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.420954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.420954 (E_RNA) where: Base-Base interactions energy: -416.023 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.001 local terms energy: -150.396994 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -554.809309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.809309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.809309 (E_RNA) where: Base-Base interactions energy: -407.365 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.046 local terms energy: -148.886516 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -543.597735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.597735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.597735 (E_RNA) where: Base-Base interactions energy: -403.971 where: short stacking energy: -157.806 Base-Backbone interact. energy: 0.275 local terms energy: -139.901053 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -41.939 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: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -539.692454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.692454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.692454 (E_RNA) where: Base-Base interactions energy: -391.199 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.244 local terms energy: -148.249427 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -43.006 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -522.492723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.492723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.492723 (E_RNA) where: Base-Base interactions energy: -387.905 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.052 local terms energy: -134.535605 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -44.695 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: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -599.137410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.137410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.137410 (E_RNA) where: Base-Base interactions energy: -441.800 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.162 local terms energy: -157.174882 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -23.528 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: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -587.084742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.084742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.084742 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -168.187 Base-Backbone interact. energy: 0.139 local terms energy: -160.480850 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.125 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: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -592.293754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.293754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.293754 (E_RNA) where: Base-Base interactions energy: -442.112 where: short stacking energy: -175.500 Base-Backbone interact. energy: -0.009 local terms energy: -150.173225 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -46.312 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: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -583.668726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.668726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.668726 (E_RNA) where: Base-Base interactions energy: -439.907 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.003 local terms energy: -143.758772 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -45.798 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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -575.946566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.946566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.946566 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.562 local terms energy: -155.413617 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -564.771498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.771498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.771498 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.575 local terms energy: -150.282959 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -47.549 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: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -546.934280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.934280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.934280 (E_RNA) where: Base-Base interactions energy: -398.581 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.004 local terms energy: -148.420038 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -555.338202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.338202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.338202 (E_RNA) where: Base-Base interactions energy: -415.771 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.021 local terms energy: -139.546020 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -42.520 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -536.582646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.582646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.582646 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.160 local terms energy: -137.761422 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -508.844923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.844923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.844923 (E_RNA) where: Base-Base interactions energy: -388.658 where: short stacking energy: -145.230 Base-Backbone interact. energy: -0.269 local terms energy: -119.918069 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -39.129 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: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -597.859370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.859370 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -170.786 Base-Backbone interact. energy: 1.341 local terms energy: -166.288600 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -602.300326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.300326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.300326 (E_RNA) where: Base-Base interactions energy: -444.559 where: short stacking energy: -178.504 Base-Backbone interact. energy: -0.306 local terms energy: -157.748780 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -587.338837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.338837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.338837 (E_RNA) where: Base-Base interactions energy: -437.394 where: short stacking energy: -175.432 Base-Backbone interact. energy: -0.007 local terms energy: -149.937720 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -24.396 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: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -586.680018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.680018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.680018 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.013 local terms energy: -155.647539 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -45.444 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: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -583.998194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.998194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.998194 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.565 local terms energy: -160.969831 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -46.917 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: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -570.638386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.638386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.638386 (E_RNA) where: Base-Base interactions energy: -430.360 where: short stacking energy: -172.012 Base-Backbone interact. energy: -1.005 local terms energy: -139.273360 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -21.586 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -563.182474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.182474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.182474 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -165.524 Base-Backbone interact. energy: 0.610 local terms energy: -147.629842 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.612 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: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -544.308242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.308242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.308242 (E_RNA) where: Base-Base interactions energy: -399.576 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.108 local terms energy: -144.624593 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -42.716 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -544.481136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.481136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.481136 (E_RNA) where: Base-Base interactions energy: -407.098 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.038 local terms energy: -137.345331 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -19.369 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: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -485.321556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.321556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.321556 (E_RNA) where: Base-Base interactions energy: -362.130 where: short stacking energy: -136.992 Base-Backbone interact. energy: -0.054 local terms energy: -123.137413 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -37.301 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: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -596.287053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.287053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287053 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.009 local terms energy: -155.878954 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -47.154 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: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -600.166415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.166415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.166415 (E_RNA) where: Base-Base interactions energy: -436.483 where: short stacking energy: -173.802 Base-Backbone interact. energy: -0.187 local terms energy: -163.496549 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -22.787 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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -587.477419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.477419 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -174.127 Base-Backbone interact. energy: -0.863 local terms energy: -150.984026 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -27.004 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: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -583.592288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.592288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.592288 (E_RNA) where: Base-Base interactions energy: -426.913 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.011 local terms energy: -156.668004 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -26.751 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: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -585.092678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.092678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.092678 (E_RNA) where: Base-Base interactions energy: -429.350 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.002 local terms energy: -155.740763 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -47.391 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: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -578.565364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.565364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.565364 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.016 local terms energy: -149.254533 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -19.904 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -540.736900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.736900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.736900 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.002 local terms energy: -125.791200 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -44.008 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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -557.649681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.649681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.649681 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.003 local terms energy: -138.054172 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -48.302 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: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -544.385158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.385158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.385158 (E_RNA) where: Base-Base interactions energy: -396.639 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.034 local terms energy: -147.711860 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -19.952 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -457.013653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.013653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.013653 (E_RNA) where: Base-Base interactions energy: -343.552 where: short stacking energy: -133.094 Base-Backbone interact. energy: -0.395 local terms energy: -113.067371 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -35.856 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: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -607.564487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.564487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.564487 (E_RNA) where: Base-Base interactions energy: -438.669 where: short stacking energy: -179.743 Base-Backbone interact. energy: -0.320 local terms energy: -168.575852 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -595.812519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.812519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812519 (E_RNA) where: Base-Base interactions energy: -437.461 where: short stacking energy: -176.923 Base-Backbone interact. energy: -0.043 local terms energy: -158.788798 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -588.883357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.883357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.883357 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.014 local terms energy: -153.556492 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.593 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: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -600.039497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.039497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.039497 (E_RNA) where: Base-Base interactions energy: -443.644 where: short stacking energy: -178.089 Base-Backbone interact. energy: -0.527 local terms energy: -155.868561 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -23.846 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: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -574.974405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.974405 (E_RNA) where: Base-Base interactions energy: -428.350 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.238 local terms energy: -146.385914 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -21.303 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -567.357742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.357742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.357742 (E_RNA) where: Base-Base interactions energy: -410.927 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.003 local terms energy: -156.427320 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -44.877 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: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -566.657473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.657473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.657473 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.019 local terms energy: -139.758088 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -18.878 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: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -550.614338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.614338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.614338 (E_RNA) where: Base-Base interactions energy: -400.355 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.490 local terms energy: -149.888403 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -25.437 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: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -542.307144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.307144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.307144 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -155.106 Base-Backbone interact. energy: -1.668 local terms energy: -141.266136 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -465.271171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.271171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.271171 (E_RNA) where: Base-Base interactions energy: -347.969 where: short stacking energy: -134.995 Base-Backbone interact. energy: -1.270 local terms energy: -116.032262 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -31.512 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: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -607.784377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.784377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.784377 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -173.726 Base-Backbone interact. energy: -0.006 local terms energy: -168.580835 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -46.577 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: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -596.005727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.005727 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.008 local terms energy: -158.692373 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.550 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: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -586.461311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.461311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.461311 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.580 local terms energy: -153.906805 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -590.484795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.484795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.484795 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -171.763 Base-Backbone interact. energy: -0.045 local terms energy: -163.024538 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.820 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: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -571.535105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.535105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.535105 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.001 local terms energy: -154.698657 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -558.116692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.116692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.116692 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.002 local terms energy: -144.284078 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -554.757614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.757614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.757614 (E_RNA) where: Base-Base interactions energy: -416.202 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.009 local terms energy: -138.546462 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -46.634 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -553.822113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.822113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.822113 (E_RNA) where: Base-Base interactions energy: -408.013 where: short stacking energy: -160.835 Base-Backbone interact. energy: 2.814 local terms energy: -148.623430 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -19.863 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: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -538.992987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.992987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.992987 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -155.567 Base-Backbone interact. energy: 0.373 local terms energy: -147.358402 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -46.516 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: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -443.486626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.486626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.486626 (E_RNA) where: Base-Base interactions energy: -320.223 where: short stacking energy: -125.620 Base-Backbone interact. energy: -0.162 local terms energy: -123.100904 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -17.832 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -592.169679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.169679 (E_RNA) where: Base-Base interactions energy: -432.439 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.019 local terms energy: -159.712174 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -47.340 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: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -598.489184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.489184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.489184 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -175.754 Base-Backbone interact. energy: -0.010 local terms energy: -161.936169 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -24.759 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: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -591.553841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.553841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.553841 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.031 local terms energy: -154.898548 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.054 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: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -575.014450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.014450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.014450 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.047 local terms energy: -152.652288 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -46.482 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: 322 Temperature: 1.100000 Total energy: -576.227143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.227143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.227143 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.017 local terms energy: -161.027982 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -45.523 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: 322 Temperature: 1.150000 Total energy: -567.427943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.427943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.427943 (E_RNA) where: Base-Base interactions energy: -423.607 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.003 local terms energy: -143.817841 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -46.448 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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -552.548648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.548648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.548648 (E_RNA) where: Base-Base interactions energy: -416.802 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.002 local terms energy: -135.744613 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -45.652 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: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -567.435329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.435329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.435329 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -164.268 Base-Backbone interact. energy: 1.149 local terms energy: -145.152784 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.824 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: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -530.645241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.645241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.645241 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.099 local terms energy: -143.165338 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -417.630484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.630484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.630484 (E_RNA) where: Base-Base interactions energy: -302.634 where: short stacking energy: -120.133 Base-Backbone interact. energy: -0.093 local terms energy: -114.902677 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -603.529140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.529140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.529140 (E_RNA) where: Base-Base interactions energy: -453.790 where: short stacking energy: -180.068 Base-Backbone interact. energy: -0.003 local terms energy: -149.736289 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -601.299912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.299912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.299912 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.299 local terms energy: -172.742562 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -26.005 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: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -582.115804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.115804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.115804 (E_RNA) where: Base-Base interactions energy: -430.506 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.192 local terms energy: -151.417887 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -573.200053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.200053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.200053 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.001 local terms energy: -145.680721 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -22.264 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: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -573.031552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.031552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.031552 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -169.881 Base-Backbone interact. energy: 0.331 local terms energy: -145.078950 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.821 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -561.773322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.773322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.773322 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.083 local terms energy: -142.955364 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -23.043 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: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -558.811938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.811938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.811938 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.001 local terms energy: -145.157962 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.496 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -559.716038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.716038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716038 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.001 local terms energy: -134.721275 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -19.523 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: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -550.552870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.552870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.552870 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.310 local terms energy: -131.126314 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -17.223 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: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -425.689636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.689636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.689636 (E_RNA) where: Base-Base interactions energy: -288.893 where: short stacking energy: -124.060 Base-Backbone interact. energy: -0.005 local terms energy: -136.791575 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -33.128 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: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -605.836967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.836967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.836967 (E_RNA) where: Base-Base interactions energy: -439.920 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.614 local terms energy: -165.303369 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.500 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: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -594.449759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.449759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.449759 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.148 local terms energy: -155.035509 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -22.030 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -592.703216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.703216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.703216 (E_RNA) where: Base-Base interactions energy: -437.399 where: short stacking energy: -175.419 Base-Backbone interact. energy: -0.001 local terms energy: -155.303918 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -45.281 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: 324 Temperature: 1.050000 Total energy: -572.929105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.929105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.929105 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.006 local terms energy: -152.076334 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -48.215 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: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -573.310398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.310398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.310398 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.001 local terms energy: -146.992232 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -46.429 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: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -577.316239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.316239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.316239 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.549 local terms energy: -148.657204 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -549.843501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.843501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.843501 (E_RNA) where: Base-Base interactions energy: -405.913 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.239 local terms energy: -143.691294 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -47.866 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: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -553.897877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.897877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.897877 (E_RNA) where: Base-Base interactions energy: -406.248 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.002 local terms energy: -147.648143 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -44.415 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: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -531.208750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.208750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.208750 (E_RNA) where: Base-Base interactions energy: -397.562 where: short stacking energy: -154.278 Base-Backbone interact. energy: -0.290 local terms energy: -133.357012 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -41.332 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: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -409.780941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.780941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.780941 (E_RNA) where: Base-Base interactions energy: -289.843 where: short stacking energy: -124.539 Base-Backbone interact. energy: 1.830 local terms energy: -121.767720 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -30.380 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: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -610.983226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.983226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.983226 (E_RNA) where: Base-Base interactions energy: -436.767 where: short stacking energy: -175.060 Base-Backbone interact. energy: -0.092 local terms energy: -174.124131 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -49.015 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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -601.560289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.560289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.560289 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -175.247 Base-Backbone interact. energy: -0.174 local terms energy: -159.423309 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -19.651 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -581.458807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.458807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.458807 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.278 local terms energy: -151.991489 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -20.487 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: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -586.107217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.107217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107217 (E_RNA) where: Base-Base interactions energy: -435.857 where: short stacking energy: -175.297 Base-Backbone interact. energy: -0.595 local terms energy: -149.654780 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.512 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: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -566.641344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.641344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.641344 (E_RNA) where: Base-Base interactions energy: -407.516 where: short stacking energy: -154.749 Base-Backbone interact. energy: 0.388 local terms energy: -159.513168 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -23.547 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -549.542306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.542306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.542306 (E_RNA) where: Base-Base interactions energy: -400.436 where: short stacking energy: -154.774 Base-Backbone interact. energy: 0.312 local terms energy: -149.418705 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -44.078 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: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -566.802464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.802464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.802464 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.000 local terms energy: -143.188222 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -48.552 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: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -547.271254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.271254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.271254 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.029 local terms energy: -137.169238 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -552.906213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.906213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.906213 (E_RNA) where: Base-Base interactions energy: -406.506 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.141 local terms energy: -146.259457 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -48.495 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: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -394.814068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.814068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.814068 (E_RNA) where: Base-Base interactions energy: -284.411 where: short stacking energy: -115.118 Base-Backbone interact. energy: -0.401 local terms energy: -112.665707 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -606.712215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.712215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.712215 (E_RNA) where: Base-Base interactions energy: -450.261 where: short stacking energy: -177.028 Base-Backbone interact. energy: -0.000 local terms energy: -156.450458 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -601.563104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.563104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.563104 (E_RNA) where: Base-Base interactions energy: -439.691 where: short stacking energy: -175.389 Base-Backbone interact. energy: -0.324 local terms energy: -161.547602 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.419 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -595.606326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.606326 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.001 local terms energy: -163.811041 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -50.568 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -571.774049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.774049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.774049 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.117 local terms energy: -163.877868 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -42.316 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: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -564.763098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.763098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763098 (E_RNA) where: Base-Base interactions energy: -418.512 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.059 local terms energy: -146.191398 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -46.440 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: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -577.022157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.022157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.022157 (E_RNA) where: Base-Base interactions energy: -429.808 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.006 local terms energy: -147.287792 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -554.418965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.418965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.418965 (E_RNA) where: Base-Base interactions energy: -407.504 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.170 local terms energy: -148.603436 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -17.446 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: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -552.126584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.126584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.126584 (E_RNA) where: Base-Base interactions energy: -413.858 where: short stacking energy: -162.708 Base-Backbone interact. energy: 2.798 local terms energy: -141.067491 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -24.860 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -535.791569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.791569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.791569 (E_RNA) where: Base-Base interactions energy: -399.625 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.012 local terms energy: -136.153621 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -19.720 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: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -385.177592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.177592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.177592 (E_RNA) where: Base-Base interactions energy: -281.603 where: short stacking energy: -111.363 Base-Backbone interact. energy: -0.382 local terms energy: -103.192830 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -617.195613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.195613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.195613 (E_RNA) where: Base-Base interactions energy: -447.778 where: short stacking energy: -175.369 Base-Backbone interact. energy: -0.334 local terms energy: -169.083199 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -596.486001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.486001 (E_RNA) where: Base-Base interactions energy: -435.636 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.071 local terms energy: -160.778945 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -47.983 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: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -590.019929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.019929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.019929 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.074 local terms energy: -152.850810 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -46.559 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: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -576.525702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.525702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.525702 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.282 local terms energy: -158.151537 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -22.411 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: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -578.683653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.683653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.683653 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.213 local terms energy: -152.798706 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -47.983 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: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -564.551945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.551945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.551945 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.001 local terms energy: -143.318501 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -552.747350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.747350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.747350 (E_RNA) where: Base-Base interactions energy: -409.582 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.193 local terms energy: -142.988528 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -541.225552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.225552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.225552 (E_RNA) where: Base-Base interactions energy: -413.109 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.008 local terms energy: -130.205791 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -538.055595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.055595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.055595 (E_RNA) where: Base-Base interactions energy: -399.653 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.529 local terms energy: -137.916669 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -394.749108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.749108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.749108 (E_RNA) where: Base-Base interactions energy: -276.007 where: short stacking energy: -117.195 Base-Backbone interact. energy: -0.461 local terms energy: -118.280631 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -27.378 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: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -607.003477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.003477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.003477 (E_RNA) where: Base-Base interactions energy: -443.554 where: short stacking energy: -178.102 Base-Backbone interact. energy: -0.256 local terms energy: -163.803038 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -600.865519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.865519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.865519 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -178.493 Base-Backbone interact. energy: -0.124 local terms energy: -165.559550 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -48.442 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: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -590.460282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.460282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.460282 (E_RNA) where: Base-Base interactions energy: -433.390 where: short stacking energy: -174.605 Base-Backbone interact. energy: -0.343 local terms energy: -156.727476 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -25.653 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: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -573.596454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.596454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.596454 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.214 local terms energy: -156.259095 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -23.401 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: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -573.483990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.483990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.483990 (E_RNA) where: Base-Base interactions energy: -421.754 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.002 local terms energy: -152.112401 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -560.691525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.691525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.691525 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.214 local terms energy: -151.428747 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -45.279 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: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -556.724861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.724861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724861 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.096 local terms energy: -138.140384 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -44.095 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: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -559.381812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.381812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.381812 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.091 local terms energy: -144.192416 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -527.754849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.754849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.754849 (E_RNA) where: Base-Base interactions energy: -396.201 where: short stacking energy: -153.594 Base-Backbone interact. energy: -0.008 local terms energy: -131.545578 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -18.947 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -393.493799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.493799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.493799 (E_RNA) where: Base-Base interactions energy: -265.588 where: short stacking energy: -111.058 Base-Backbone interact. energy: -0.329 local terms energy: -127.576326 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -27.529 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: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -605.783465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.783465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.783465 (E_RNA) where: Base-Base interactions energy: -440.531 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.149 local terms energy: -165.104237 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -597.533955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.533955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533955 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.041 local terms energy: -162.974762 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -25.971 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: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -585.962360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.962360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.962360 (E_RNA) where: Base-Base interactions energy: -431.769 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.393 local terms energy: -153.800673 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -582.483206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.483206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.483206 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.182 local terms energy: -153.513878 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -22.581 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: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -578.312575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.312575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.312575 (E_RNA) where: Base-Base interactions energy: -419.305 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.063 local terms energy: -158.944835 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -47.435 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: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -572.906230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.906230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.906230 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -174.773 Base-Backbone interact. energy: -0.218 local terms energy: -143.273866 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -560.515504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.515504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.515504 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -163.167 Base-Backbone interact. energy: 0.940 local terms energy: -154.333197 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.115 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: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -534.435464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.435464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.435464 (E_RNA) where: Base-Base interactions energy: -397.941 where: short stacking energy: -158.336 Base-Backbone interact. energy: -1.004 local terms energy: -135.491214 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -517.929913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.929913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.929913 (E_RNA) where: Base-Base interactions energy: -391.396 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.123 local terms energy: -126.411461 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -43.657 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: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -400.846793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.846793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.846793 (E_RNA) where: Base-Base interactions energy: -286.690 where: short stacking energy: -111.906 Base-Backbone interact. energy: -0.189 local terms energy: -113.968338 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -607.578638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.578638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.578638 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.001 local terms energy: -164.337809 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -49.122 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: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -590.348634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.348634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.348634 (E_RNA) where: Base-Base interactions energy: -439.079 where: short stacking energy: -172.912 Base-Backbone interact. energy: -0.569 local terms energy: -150.700881 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -590.977911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.977911 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -173.839 Base-Backbone interact. energy: -0.042 local terms energy: -158.265282 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -581.363257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.363257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.363257 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.445 local terms energy: -156.372059 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -48.918 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: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -545.885775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.885775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.885775 (E_RNA) where: Base-Base interactions energy: -409.402 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.144 local terms energy: -136.768072 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -563.140437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.140437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.140437 (E_RNA) where: Base-Base interactions energy: -412.395 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.275 local terms energy: -150.470219 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -21.160 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: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -536.175663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.175663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.175663 (E_RNA) where: Base-Base interactions energy: -389.705 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.426 local terms energy: -146.045124 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -39.417 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: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -550.555360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.555360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.555360 (E_RNA) where: Base-Base interactions energy: -397.884 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.007 local terms energy: -152.664077 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.272 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -530.249686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.249686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.249686 (E_RNA) where: Base-Base interactions energy: -394.790 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.001 local terms energy: -135.658450 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -19.765 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: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -396.433835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.433835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.433835 (E_RNA) where: Base-Base interactions energy: -264.205 where: short stacking energy: -109.211 Base-Backbone interact. energy: -0.166 local terms energy: -132.062514 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -27.983 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: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -605.088502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.088502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.088502 (E_RNA) where: Base-Base interactions energy: -448.034 where: short stacking energy: -170.135 Base-Backbone interact. energy: 0.329 local terms energy: -159.294737 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -590.475536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.475536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.475536 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.002 local terms energy: -164.852916 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -585.729320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.729320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.729320 (E_RNA) where: Base-Base interactions energy: -434.228 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.156 local terms energy: -151.345051 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -581.757557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.757557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.757557 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.176 local terms energy: -151.481213 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -549.599443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.599443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.599443 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -151.766 Base-Backbone interact. energy: 0.101 local terms energy: -156.316782 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -564.705647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.705647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.705647 (E_RNA) where: Base-Base interactions energy: -411.090 where: short stacking energy: -160.061 Base-Backbone interact. energy: -1.346 local terms energy: -152.269313 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -539.104904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.104904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.104904 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -153.061 Base-Backbone interact. energy: 0.401 local terms energy: -128.642401 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -550.114030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.114030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.114030 (E_RNA) where: Base-Base interactions energy: -408.566 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.259 local terms energy: -141.641320 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -533.638248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.638248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.638248 (E_RNA) where: Base-Base interactions energy: -387.294 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.267 local terms energy: -146.077296 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -41.301 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: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -396.853005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.853005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.853005 (E_RNA) where: Base-Base interactions energy: -277.120 where: short stacking energy: -116.156 Base-Backbone interact. energy: -0.235 local terms energy: -119.498289 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -608.421948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.421948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.421948 (E_RNA) where: Base-Base interactions energy: -444.243 where: short stacking energy: -184.676 Base-Backbone interact. energy: -0.078 local terms energy: -164.100776 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -594.963471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.963471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.963471 (E_RNA) where: Base-Base interactions energy: -433.500 where: short stacking energy: -177.703 Base-Backbone interact. energy: -0.010 local terms energy: -162.213085 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -24.552 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: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -590.928011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.928011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.928011 (E_RNA) where: Base-Base interactions energy: -431.497 where: short stacking energy: -169.727 Base-Backbone interact. energy: 0.627 local terms energy: -160.058742 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -571.762120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.762120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.762120 (E_RNA) where: Base-Base interactions energy: -418.342 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.386 local terms energy: -153.033906 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -44.433 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: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -576.517363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.517363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.517363 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.003 local terms energy: -155.765085 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -559.443628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.443628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.443628 (E_RNA) where: Base-Base interactions energy: -417.987 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.509 local terms energy: -140.947170 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -22.962 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -552.880758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.880758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.880758 (E_RNA) where: Base-Base interactions energy: -398.000 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.001 local terms energy: -157.237628 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -532.835938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.835938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.835938 (E_RNA) where: Base-Base interactions energy: -411.450 where: short stacking energy: -153.448 Base-Backbone interact. energy: 0.135 local terms energy: -121.727728 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -428.319883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.319883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.319883 (E_RNA) where: Base-Base interactions energy: -299.015 where: short stacking energy: -130.074 Base-Backbone interact. energy: -0.249 local terms energy: -129.056121 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -32.760 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: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -507.597825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.597825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.597825 (E_RNA) where: Base-Base interactions energy: -372.602 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.491 local terms energy: -134.504255 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -16.781 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: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -610.451048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.451048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.451048 (E_RNA) where: Base-Base interactions energy: -446.656 where: short stacking energy: -177.139 Base-Backbone interact. energy: -0.006 local terms energy: -163.788705 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -597.199680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.199680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.199680 (E_RNA) where: Base-Base interactions energy: -440.974 where: short stacking energy: -174.396 Base-Backbone interact. energy: -1.006 local terms energy: -155.775430 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -594.547235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.547235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.547235 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.296 local terms energy: -158.230521 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -595.399128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.399128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.399128 (E_RNA) where: Base-Base interactions energy: -434.765 where: short stacking energy: -177.851 Base-Backbone interact. energy: -0.124 local terms energy: -160.586468 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -567.958754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.958754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.958754 (E_RNA) where: Base-Base interactions energy: -426.018 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.228 local terms energy: -141.712694 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -44.003 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: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -550.957307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.957307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.957307 (E_RNA) where: Base-Base interactions energy: -413.059 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.002 local terms energy: -140.617322 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -20.130 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: 2.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -552.887389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.887389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.887389 (E_RNA) where: Base-Base interactions energy: -406.525 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.570 local terms energy: -145.792560 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -21.310 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: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -508.710669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.710669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.710669 (E_RNA) where: Base-Base interactions energy: -376.073 where: short stacking energy: -142.263 Base-Backbone interact. energy: 0.788 local terms energy: -133.425844 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -39.905 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -423.777530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.777530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.777530 (E_RNA) where: Base-Base interactions energy: -300.851 where: short stacking energy: -119.814 Base-Backbone interact. energy: -0.449 local terms energy: -122.810730 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -555.244914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.244914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.244914 (E_RNA) where: Base-Base interactions energy: -409.937 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.123 local terms energy: -145.532317 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.320 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: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -608.811732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.811732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.811732 (E_RNA) where: Base-Base interactions energy: -443.467 where: short stacking energy: -178.667 Base-Backbone interact. energy: -0.000 local terms energy: -165.344549 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -50.751 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: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -593.113488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.113488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.113488 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.280 local terms energy: -155.128248 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -21.497 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -592.651732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.651732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.651732 (E_RNA) where: Base-Base interactions energy: -429.453 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.159 local terms energy: -163.039603 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -589.701976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.701976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.701976 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -173.755 Base-Backbone interact. energy: -0.158 local terms energy: -152.367654 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -46.955 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: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -572.109206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.109206 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.086 local terms energy: -150.075146 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -560.673275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.673275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.673275 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -167.531 Base-Backbone interact. energy: -1.208 local terms energy: -149.761557 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -543.373012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.373012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.373012 (E_RNA) where: Base-Base interactions energy: -405.157 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.326 local terms energy: -137.889658 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -43.237 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: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -466.297400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.297400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.297400 (E_RNA) where: Base-Base interactions energy: -340.054 where: short stacking energy: -131.154 Base-Backbone interact. energy: -0.752 local terms energy: -125.492124 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -27.824 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: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -544.323768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.323768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.323768 (E_RNA) where: Base-Base interactions energy: -402.275 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.239 local terms energy: -141.809526 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -46.428 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: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -415.762108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.762108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.762108 (E_RNA) where: Base-Base interactions energy: -302.473 where: short stacking energy: -126.807 Base-Backbone interact. energy: -0.263 local terms energy: -113.026382 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -608.113694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.113694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.113694 (E_RNA) where: Base-Base interactions energy: -438.080 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.005 local terms energy: -170.029384 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -586.727601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.727601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.727601 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.293 local terms energy: -157.863777 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -48.244 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: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -585.866155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.866155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.866155 (E_RNA) where: Base-Base interactions energy: -422.721 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.000 local terms energy: -163.144832 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -585.699542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.699542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.699542 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.097 local terms energy: -156.201290 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -45.323 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: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -572.402407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.402407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.402407 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.748 local terms energy: -143.451235 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -567.010202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.010202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010202 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -173.848 Base-Backbone interact. energy: -0.001 local terms energy: -140.526056 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -562.550155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.550155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.550155 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -165.984 Base-Backbone interact. energy: 1.246 local terms energy: -149.321572 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -21.238 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: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -544.069721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.069721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.069721 (E_RNA) where: Base-Base interactions energy: -387.924 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.001 local terms energy: -156.144263 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -23.087 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: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -443.285067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.285067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.285067 (E_RNA) where: Base-Base interactions energy: -336.301 where: short stacking energy: -132.130 Base-Backbone interact. energy: -0.554 local terms energy: -106.430085 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -435.187695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.187695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.187695 (E_RNA) where: Base-Base interactions energy: -309.242 where: short stacking energy: -125.794 Base-Backbone interact. energy: -0.877 local terms energy: -125.069101 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -609.173597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.173597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.173597 (E_RNA) where: Base-Base interactions energy: -450.129 where: short stacking energy: -178.453 Base-Backbone interact. energy: -0.000 local terms energy: -159.195646 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -607.155207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.155207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.155207 (E_RNA) where: Base-Base interactions energy: -437.748 where: short stacking energy: -176.353 Base-Backbone interact. energy: -0.043 local terms energy: -171.120330 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -584.395939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.395939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.395939 (E_RNA) where: Base-Base interactions energy: -422.668 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.163 local terms energy: -161.565021 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.520 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: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -584.681291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.681291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.681291 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.660 local terms energy: -161.246550 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -24.354 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: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -570.428406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.428406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.428406 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.179 local terms energy: -152.248449 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -24.054 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -565.431563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.431563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.431563 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.215 local terms energy: -150.944098 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -16.849 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: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -560.884280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.884280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.884280 (E_RNA) where: Base-Base interactions energy: -407.139 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.125 local terms energy: -153.620202 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -44.392 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -550.869701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.869701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.869701 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.133 local terms energy: -130.215947 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -12.704 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: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -471.763758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.763758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.763758 (E_RNA) where: Base-Base interactions energy: -343.936 where: short stacking energy: -127.051 Base-Backbone interact. energy: 3.000 local terms energy: -131.197372 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -418.977524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.977524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.977524 (E_RNA) where: Base-Base interactions energy: -305.755 where: short stacking energy: -124.307 Base-Backbone interact. energy: 1.497 local terms energy: -114.719293 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -604.298129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.298129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.298129 (E_RNA) where: Base-Base interactions energy: -438.342 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.046 local terms energy: -165.910312 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -25.638 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: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -596.413029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.413029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.413029 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.011 local terms energy: -160.759484 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -21.346 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: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -593.686964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686964 (E_RNA) where: Base-Base interactions energy: -430.716 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.124 local terms energy: -162.847080 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -49.695 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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -585.537680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.537680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.537680 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -172.284 Base-Backbone interact. energy: 0.345 local terms energy: -154.656185 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -28.689 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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -574.781240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.781240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781240 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.418 local terms energy: -145.082885 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -19.981 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: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -552.494504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.494504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.494504 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.253 local terms energy: -139.847637 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -18.950 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: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -555.028316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.028316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028316 (E_RNA) where: Base-Base interactions energy: -413.032 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.070 local terms energy: -142.097355 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -18.988 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: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -555.796858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.796858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.796858 (E_RNA) where: Base-Base interactions energy: -411.329 where: short stacking energy: -162.702 Base-Backbone interact. energy: 0.531 local terms energy: -144.999050 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -21.515 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -489.869608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.869608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.869608 (E_RNA) where: Base-Base interactions energy: -354.536 where: short stacking energy: -130.966 Base-Backbone interact. energy: -0.430 local terms energy: -136.130649 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.663 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: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -425.772525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.772525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.772525 (E_RNA) where: Base-Base interactions energy: -298.409 where: short stacking energy: -114.670 Base-Backbone interact. energy: -0.111 local terms energy: -127.252260 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -34.130 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: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -605.413828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.413828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.413828 (E_RNA) where: Base-Base interactions energy: -441.094 where: short stacking energy: -174.086 Base-Backbone interact. energy: -0.003 local terms energy: -164.316497 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -50.414 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: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -602.667844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.667844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667844 (E_RNA) where: Base-Base interactions energy: -445.196 where: short stacking energy: -174.265 Base-Backbone interact. energy: -0.085 local terms energy: -157.386737 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -23.842 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: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -599.432673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.432673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.432673 (E_RNA) where: Base-Base interactions energy: -438.450 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.012 local terms energy: -160.969954 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -48.518 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -591.231186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.231186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.231186 (E_RNA) where: Base-Base interactions energy: -425.888 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.001 local terms energy: -165.342169 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -579.801508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.801508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.801508 (E_RNA) where: Base-Base interactions energy: -425.610 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.011 local terms energy: -155.260748 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -553.654523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.654523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.654523 (E_RNA) where: Base-Base interactions energy: -412.236 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.157 local terms energy: -141.262125 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -543.547787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.547787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.547787 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.810 local terms energy: -128.649391 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -541.492570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.492570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.492570 (E_RNA) where: Base-Base interactions energy: -408.878 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.002 local terms energy: -134.008765 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -465.616666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.616666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.616666 (E_RNA) where: Base-Base interactions energy: -348.346 where: short stacking energy: -132.415 Base-Backbone interact. energy: -0.510 local terms energy: -118.774400 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -413.129408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.129408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.129408 (E_RNA) where: Base-Base interactions energy: -296.365 where: short stacking energy: -123.101 Base-Backbone interact. energy: -0.036 local terms energy: -116.727869 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -599.532188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.532188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.532188 (E_RNA) where: Base-Base interactions energy: -437.839 where: short stacking energy: -176.887 Base-Backbone interact. energy: -0.732 local terms energy: -160.961262 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -586.307460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.307460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.307460 (E_RNA) where: Base-Base interactions energy: -433.390 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.282 local terms energy: -152.636248 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -596.002041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.002041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.002041 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -177.556 Base-Backbone interact. energy: -0.428 local terms energy: -161.276782 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -570.758831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.758831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.758831 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.241 local terms energy: -151.273050 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -573.680379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.680379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.680379 (E_RNA) where: Base-Base interactions energy: -419.567 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.297 local terms energy: -153.816089 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -558.658185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.658185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.658185 (E_RNA) where: Base-Base interactions energy: -419.443 where: short stacking energy: -161.529 Base-Backbone interact. energy: 1.270 local terms energy: -141.363878 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -553.801566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.801566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.801566 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.151 local terms energy: -151.369020 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -43.276 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: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -551.700890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.700890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.700890 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.002 local terms energy: -140.873522 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -46.062 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: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -477.732185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.732185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.732185 (E_RNA) where: Base-Base interactions energy: -345.907 where: short stacking energy: -139.751 Base-Backbone interact. energy: -0.172 local terms energy: -131.653581 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -416.563734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.563734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.563734 (E_RNA) where: Base-Base interactions energy: -289.786 where: short stacking energy: -119.010 Base-Backbone interact. energy: -0.778 local terms energy: -125.999538 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -32.224 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: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -597.527378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.527378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.527378 (E_RNA) where: Base-Base interactions energy: -441.422 where: short stacking energy: -175.831 Base-Backbone interact. energy: -0.117 local terms energy: -155.988880 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -592.864532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.864532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.864532 (E_RNA) where: Base-Base interactions energy: -430.864 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.635 local terms energy: -161.558647 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -594.872966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.872966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.872966 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.001 local terms energy: -161.486643 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -580.913113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.913113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.913113 (E_RNA) where: Base-Base interactions energy: -431.438 where: short stacking energy: -170.511 Base-Backbone interact. energy: -1.213 local terms energy: -148.261841 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -23.105 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: 340 Temperature: 1.100000 Total energy: -570.182181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.182181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.182181 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.286 local terms energy: -152.410905 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -22.864 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: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -576.327449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.327449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.327449 (E_RNA) where: Base-Base interactions energy: -417.199 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.041 local terms energy: -159.086871 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -23.447 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: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -559.654929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.654929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.654929 (E_RNA) where: Base-Base interactions energy: -414.478 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.015 local terms energy: -145.162247 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -44.965 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -544.130013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.130013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.130013 (E_RNA) where: Base-Base interactions energy: -405.110 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.002 local terms energy: -139.018365 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -21.732 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: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -413.073060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.073060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.073060 (E_RNA) where: Base-Base interactions energy: -299.888 where: short stacking energy: -128.263 Base-Backbone interact. energy: -0.841 local terms energy: -112.343580 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -29.301 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: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -431.301661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.301661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.301661 (E_RNA) where: Base-Base interactions energy: -315.074 where: short stacking energy: -119.181 Base-Backbone interact. energy: -0.057 local terms energy: -116.171143 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -601.801450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.801450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.801450 (E_RNA) where: Base-Base interactions energy: -442.038 where: short stacking energy: -178.245 Base-Backbone interact. energy: -0.165 local terms energy: -159.597755 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -46.956 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: 341 Temperature: 0.950000 Total energy: -602.391388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.391388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.391388 (E_RNA) where: Base-Base interactions energy: -444.141 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.042 local terms energy: -158.313800 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -580.628968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.628968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.628968 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.724 local terms energy: -162.945101 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -576.225225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.225225 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -167.926 Base-Backbone interact. energy: 0.053 local terms energy: -152.396277 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -47.181 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: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -580.072855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.072855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.072855 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.009 local terms energy: -153.755344 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -50.553 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: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -563.933680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.933680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.933680 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.001 local terms energy: -149.178016 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -563.072003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.072003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.072003 (E_RNA) where: Base-Base interactions energy: -406.769 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.001 local terms energy: -156.426880 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.685 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: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -532.965502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.965502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.965502 (E_RNA) where: Base-Base interactions energy: -395.439 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.581 local terms energy: -137.008880 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -404.687738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.687738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.687738 (E_RNA) where: Base-Base interactions energy: -278.504 where: short stacking energy: -116.760 Base-Backbone interact. energy: -0.174 local terms energy: -126.009620 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -427.284053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.284053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.284053 (E_RNA) where: Base-Base interactions energy: -299.984 where: short stacking energy: -120.483 Base-Backbone interact. energy: -0.090 local terms energy: -127.209738 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -613.261814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.261814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.261814 (E_RNA) where: Base-Base interactions energy: -450.534 where: short stacking energy: -179.228 Base-Backbone interact. energy: -0.001 local terms energy: -163.308776 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -26.857 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: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -595.647553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.647553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.647553 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -173.016 Base-Backbone interact. energy: -0.124 local terms energy: -161.406208 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -47.513 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: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -591.647823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.647823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.647823 (E_RNA) where: Base-Base interactions energy: -433.718 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.001 local terms energy: -157.928611 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -589.593984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.593984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.593984 (E_RNA) where: Base-Base interactions energy: -438.671 where: short stacking energy: -174.807 Base-Backbone interact. energy: -0.160 local terms energy: -150.762487 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.634 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: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -571.285156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.285156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.285156 (E_RNA) where: Base-Base interactions energy: -424.068 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.871 local terms energy: -146.346458 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -47.326 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: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -572.389344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.389344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389344 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -173.569 Base-Backbone interact. energy: -0.257 local terms energy: -145.190310 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -16.601 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -536.192475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.192475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.192475 (E_RNA) where: Base-Base interactions energy: -407.676 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.003 local terms energy: -128.513176 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -45.505 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: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -548.716673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.716673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.716673 (E_RNA) where: Base-Base interactions energy: -407.707 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.048 local terms energy: -142.252216 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.250 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: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -439.876725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.876725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.876725 (E_RNA) where: Base-Base interactions energy: -310.197 where: short stacking energy: -117.515 Base-Backbone interact. energy: -0.435 local terms energy: -129.243906 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.332 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: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -412.255639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.255639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.255639 (E_RNA) where: Base-Base interactions energy: -288.534 where: short stacking energy: -109.274 Base-Backbone interact. energy: -0.102 local terms energy: -123.620022 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -608.877669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.877669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.877669 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -173.629 Base-Backbone interact. energy: -0.000 local terms energy: -171.619862 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -50.991 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: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -594.786409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.786409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.786409 (E_RNA) where: Base-Base interactions energy: -433.588 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.059 local terms energy: -161.139446 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -26.648 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -582.273809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.273809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.273809 (E_RNA) where: Base-Base interactions energy: -437.225 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.009 local terms energy: -145.040087 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -587.440986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.440986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.440986 (E_RNA) where: Base-Base interactions energy: -424.382 where: short stacking energy: -172.405 Base-Backbone interact. energy: -0.124 local terms energy: -162.935519 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -19.080 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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -571.853350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.853350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.853350 (E_RNA) where: Base-Base interactions energy: -417.970 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.171 local terms energy: -153.712614 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -21.420 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: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -577.800540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.800540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.800540 (E_RNA) where: Base-Base interactions energy: -428.742 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.052 local terms energy: -152.422279 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -537.012054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.012054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.012054 (E_RNA) where: Base-Base interactions energy: -395.076 where: short stacking energy: -150.284 Base-Backbone interact. energy: -0.487 local terms energy: -141.449046 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -44.136 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: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -559.525646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.525646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.525646 (E_RNA) where: Base-Base interactions energy: -418.767 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.023 local terms energy: -140.736102 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -43.178 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: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -500.125881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.125881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.125881 (E_RNA) where: Base-Base interactions energy: -368.059 where: short stacking energy: -143.611 Base-Backbone interact. energy: -0.126 local terms energy: -131.941091 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -40.547 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: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -404.662582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.662582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.662582 (E_RNA) where: Base-Base interactions energy: -289.261 where: short stacking energy: -117.380 Base-Backbone interact. energy: -0.281 local terms energy: -115.121050 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -25.561 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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -604.933370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.933370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.933370 (E_RNA) where: Base-Base interactions energy: -439.568 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.063 local terms energy: -165.301690 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -596.936385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.936385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.936385 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.002 local terms energy: -164.473883 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -25.208 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: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -590.792103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.792103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.792103 (E_RNA) where: Base-Base interactions energy: -444.720 where: short stacking energy: -179.354 Base-Backbone interact. energy: -0.002 local terms energy: -146.070511 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -578.422789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.422789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.422789 (E_RNA) where: Base-Base interactions energy: -431.735 where: short stacking energy: -172.508 Base-Backbone interact. energy: -0.042 local terms energy: -146.645799 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -576.443486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.443486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.443486 (E_RNA) where: Base-Base interactions energy: -423.737 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.238 local terms energy: -152.468619 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.206 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: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -565.103589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.103589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.103589 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.377 local terms energy: -138.114053 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -557.401575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.401575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.401575 (E_RNA) where: Base-Base interactions energy: -412.211 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.055 local terms energy: -145.134924 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -24.769 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: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -536.235182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.235182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.235182 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.334 local terms energy: -115.345398 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -11.241 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -522.258756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.258756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.258756 (E_RNA) where: Base-Base interactions energy: -399.948 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.832 local terms energy: -123.386631 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -426.179423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.179423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.179423 (E_RNA) where: Base-Base interactions energy: -302.517 where: short stacking energy: -117.412 Base-Backbone interact. energy: -0.184 local terms energy: -123.789411 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -613.140847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.140847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.140847 (E_RNA) where: Base-Base interactions energy: -448.038 where: short stacking energy: -175.281 Base-Backbone interact. energy: -0.976 local terms energy: -164.127734 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -47.023 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: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -587.513896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.513896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.513896 (E_RNA) where: Base-Base interactions energy: -433.739 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.610 local terms energy: -153.164492 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -23.841 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -591.811971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.811971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.811971 (E_RNA) where: Base-Base interactions energy: -435.780 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.001 local terms energy: -156.030126 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -586.178931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.178931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178931 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.002 local terms energy: -156.959802 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -571.749931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.749931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.749931 (E_RNA) where: Base-Base interactions energy: -418.018 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.427 local terms energy: -153.304929 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -46.864 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: 345 Temperature: 1.150000 Total energy: -554.504470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.504470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.504470 (E_RNA) where: Base-Base interactions energy: -418.254 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.004 local terms energy: -137.028116 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -18.089 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: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -553.726023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.726023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.726023 (E_RNA) where: Base-Base interactions energy: -415.667 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.883 local terms energy: -137.176009 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -12.311 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: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -539.463591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.463591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.463591 (E_RNA) where: Base-Base interactions energy: -400.470 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.606 local terms energy: -141.011778 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -525.808257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.808257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.808257 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.596 local terms energy: -123.526188 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -12.942 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: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -417.910469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.910469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.910469 (E_RNA) where: Base-Base interactions energy: -308.946 where: short stacking energy: -119.976 Base-Backbone interact. energy: -0.068 local terms energy: -110.203634 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -26.618 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: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -596.869300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.869300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.869300 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.248 local terms energy: -164.917629 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -27.506 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: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -606.025073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.025073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.025073 (E_RNA) where: Base-Base interactions energy: -443.669 where: short stacking energy: -180.440 Base-Backbone interact. energy: -0.574 local terms energy: -161.781323 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -602.353060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.353060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.353060 (E_RNA) where: Base-Base interactions energy: -444.097 where: short stacking energy: -175.295 Base-Backbone interact. energy: -0.836 local terms energy: -157.419739 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -586.879992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.879992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.879992 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -173.574 Base-Backbone interact. energy: -0.241 local terms energy: -152.425427 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -50.108 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: 346 Temperature: 1.100000 Total energy: -569.020448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.020448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.020448 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -160.885 Base-Backbone interact. energy: -1.130 local terms energy: -146.697674 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -568.078525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.078525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.078525 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.240 local terms energy: -148.794729 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -47.212 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -559.171664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.171664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.171664 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -158.088 Base-Backbone interact. energy: -1.036 local terms energy: -155.567072 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -21.549 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: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -534.945981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.945981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.945981 (E_RNA) where: Base-Base interactions energy: -399.513 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.560 local terms energy: -135.926829 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -13.817 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: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -519.360509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.360509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.360509 (E_RNA) where: Base-Base interactions energy: -401.620 where: short stacking energy: -150.248 Base-Backbone interact. energy: -0.047 local terms energy: -118.670959 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -429.833916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.833916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.833916 (E_RNA) where: Base-Base interactions energy: -309.661 where: short stacking energy: -135.500 Base-Backbone interact. energy: -0.164 local terms energy: -120.009499 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -33.380 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: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -603.784722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.784722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.784722 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.164 local terms energy: -159.895236 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -605.214713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.214713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.214713 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -176.356 Base-Backbone interact. energy: -0.001 local terms energy: -168.830272 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -50.791 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: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -587.249189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.249189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.249189 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.220 local terms energy: -160.973686 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -20.584 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: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -589.975639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.975639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.975639 (E_RNA) where: Base-Base interactions energy: -435.353 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.002 local terms energy: -154.806031 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -577.643312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.643312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.643312 (E_RNA) where: Base-Base interactions energy: -425.234 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.165 local terms energy: -152.244901 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -560.306858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.306858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.306858 (E_RNA) where: Base-Base interactions energy: -413.506 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.216 local terms energy: -146.584522 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -562.121555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.121555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.121555 (E_RNA) where: Base-Base interactions energy: -413.977 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.980 local terms energy: -147.164546 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -45.652 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: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -541.097623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.097623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.097623 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.046 local terms energy: -141.224538 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -41.381 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: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -512.858990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.858990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.858990 (E_RNA) where: Base-Base interactions energy: -382.268 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.096 local terms energy: -130.939329 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -340.618325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.618325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.618325 (E_RNA) where: Base-Base interactions energy: -236.901 where: short stacking energy: -98.875 Base-Backbone interact. energy: 0.760 local terms energy: -104.477059 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -24.631 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: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -607.790281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.790281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.790281 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -177.751 Base-Backbone interact. energy: -0.004 local terms energy: -169.587896 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -604.067192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.067192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.067192 (E_RNA) where: Base-Base interactions energy: -447.624 where: short stacking energy: -176.273 Base-Backbone interact. energy: -0.123 local terms energy: -156.970796 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.592 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: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -586.136912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.136912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.136912 (E_RNA) where: Base-Base interactions energy: -433.109 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.002 local terms energy: -153.026224 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -19.262 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: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -587.750046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.750046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.750046 (E_RNA) where: Base-Base interactions energy: -430.435 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.746 local terms energy: -156.568190 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -48.966 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: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -576.074340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.074340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.074340 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -170.524 Base-Backbone interact. energy: -0.002 local terms energy: -149.603667 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -546.630754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.630754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.630754 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -156.308 Base-Backbone interact. energy: -0.130 local terms energy: -149.489558 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -561.263669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.263669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.263669 (E_RNA) where: Base-Base interactions energy: -412.124 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.042 local terms energy: -149.097168 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -45.794 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: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -537.519412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.519412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.519412 (E_RNA) where: Base-Base interactions energy: -394.375 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.036 local terms energy: -143.107998 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -526.610435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.610435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.610435 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.821 local terms energy: -127.487548 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -39.592 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: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -361.781788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.781788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.781788 (E_RNA) where: Base-Base interactions energy: -245.463 where: short stacking energy: -102.859 Base-Backbone interact. energy: 0.231 local terms energy: -116.550274 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -608.617222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.617222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.617222 (E_RNA) where: Base-Base interactions energy: -443.745 where: short stacking energy: -178.475 Base-Backbone interact. energy: -0.000 local terms energy: -165.405292 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -24.962 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: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -602.542536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.542536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.542536 (E_RNA) where: Base-Base interactions energy: -442.683 where: short stacking energy: -174.834 Base-Backbone interact. energy: -0.002 local terms energy: -159.956789 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -23.355 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: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -589.830050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.830050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.830050 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.007 local terms energy: -156.983767 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -23.617 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -588.927262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.927262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.927262 (E_RNA) where: Base-Base interactions energy: -425.653 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.003 local terms energy: -163.271665 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -25.370 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -568.421048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.421048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.421048 (E_RNA) where: Base-Base interactions energy: -422.667 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.041 local terms energy: -145.712353 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -551.999545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.999545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.999545 (E_RNA) where: Base-Base interactions energy: -400.865 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.395 local terms energy: -150.739052 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -557.629244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629244 (E_RNA) where: Base-Base interactions energy: -411.094 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.293 local terms energy: -146.242931 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -25.868 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: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -543.297136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.297136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.297136 (E_RNA) where: Base-Base interactions energy: -408.707 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.001 local terms energy: -134.588928 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -12.952 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: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -535.869372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.869372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.869372 (E_RNA) where: Base-Base interactions energy: -387.314 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.244 local terms energy: -148.311146 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -390.168373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.168373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.168373 (E_RNA) where: Base-Base interactions energy: -287.448 where: short stacking energy: -111.163 Base-Backbone interact. energy: -0.466 local terms energy: -102.254523 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -20.941 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: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -603.956630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.956630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.956630 (E_RNA) where: Base-Base interactions energy: -438.657 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.001 local terms energy: -165.299113 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -23.212 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: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -600.121914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.121914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121914 (E_RNA) where: Base-Base interactions energy: -438.027 where: short stacking energy: -177.877 Base-Backbone interact. energy: -0.364 local terms energy: -161.731282 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -596.972423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.972423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.972423 (E_RNA) where: Base-Base interactions energy: -442.230 where: short stacking energy: -175.420 Base-Backbone interact. energy: -0.156 local terms energy: -154.586439 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -24.344 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: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -577.372964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.372964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.372964 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.043 local terms energy: -149.436830 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -44.724 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: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -564.252481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.252481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252481 (E_RNA) where: Base-Base interactions energy: -419.106 where: short stacking energy: -162.029 Base-Backbone interact. energy: 0.801 local terms energy: -145.947577 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -557.952893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.952893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.952893 (E_RNA) where: Base-Base interactions energy: -422.184 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.018 local terms energy: -135.750663 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -44.924 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: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -555.621754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.621754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.621754 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.030 local terms energy: -135.132538 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -40.233 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -539.851218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.851218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.851218 (E_RNA) where: Base-Base interactions energy: -398.679 where: short stacking energy: -151.978 Base-Backbone interact. energy: 0.786 local terms energy: -141.958215 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -20.057 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: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -544.299549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.299549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.299549 (E_RNA) where: Base-Base interactions energy: -403.348 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.238 local terms energy: -140.713109 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -44.270 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: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -398.938617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.938617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.938617 (E_RNA) where: Base-Base interactions energy: -288.895 where: short stacking energy: -111.740 Base-Backbone interact. energy: -0.225 local terms energy: -109.818733 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -596.995173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.995173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.995173 (E_RNA) where: Base-Base interactions energy: -438.678 where: short stacking energy: -175.993 Base-Backbone interact. energy: -0.013 local terms energy: -158.331790 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.668 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: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -601.150489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.150489 (E_RNA) where: Base-Base interactions energy: -435.207 where: short stacking energy: -174.824 Base-Backbone interact. energy: -0.001 local terms energy: -165.942649 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -598.151313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.151313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.151313 (E_RNA) where: Base-Base interactions energy: -433.618 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.043 local terms energy: -164.490122 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.934 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: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -575.647521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.647521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647521 (E_RNA) where: Base-Base interactions energy: -421.401 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.002 local terms energy: -154.244622 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -23.340 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: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -569.929204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.929204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.929204 (E_RNA) where: Base-Base interactions energy: -417.634 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.013 local terms energy: -152.283031 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.580 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: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -561.935423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.935423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.935423 (E_RNA) where: Base-Base interactions energy: -404.657 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.077 local terms energy: -157.201865 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -22.827 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: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -552.148562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.148562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.148562 (E_RNA) where: Base-Base interactions energy: -407.547 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.173 local terms energy: -144.428602 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -557.753290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.753290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.753290 (E_RNA) where: Base-Base interactions energy: -411.770 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.000 local terms energy: -146.450174 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -21.318 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: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -538.696634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.696634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.696634 (E_RNA) where: Base-Base interactions energy: -404.629 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.578 local terms energy: -133.589327 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -414.438158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.438158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.438158 (E_RNA) where: Base-Base interactions energy: -289.431 where: short stacking energy: -120.394 Base-Backbone interact. energy: -0.349 local terms energy: -124.658763 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -29.622 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: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -608.906645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.906645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.906645 (E_RNA) where: Base-Base interactions energy: -441.442 where: short stacking energy: -172.897 Base-Backbone interact. energy: -0.315 local terms energy: -167.149793 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.779 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: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -594.833466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.833466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.833466 (E_RNA) where: Base-Base interactions energy: -430.635 where: short stacking energy: -174.287 Base-Backbone interact. energy: -0.572 local terms energy: -163.625835 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -595.068211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.068211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.068211 (E_RNA) where: Base-Base interactions energy: -436.716 where: short stacking energy: -176.587 Base-Backbone interact. energy: -0.123 local terms energy: -158.281494 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.568 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: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -582.043949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.043949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.043949 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.000 local terms energy: -152.563250 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -22.408 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: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -563.858718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.858718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.858718 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.005 local terms energy: -151.546616 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -23.066 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -563.887937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.887937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.887937 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.101 local terms energy: -146.941812 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -44.329 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: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -551.549536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.549536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.549536 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.003 local terms energy: -142.653560 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -47.754 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: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -542.808508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.808508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.808508 (E_RNA) where: Base-Base interactions energy: -394.407 where: short stacking energy: -146.089 Base-Backbone interact. energy: -0.092 local terms energy: -148.414750 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -533.863452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.863452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.863452 (E_RNA) where: Base-Base interactions energy: -387.374 where: short stacking energy: -150.510 Base-Backbone interact. energy: -0.008 local terms energy: -147.008439 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -384.047160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.047160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.047160 (E_RNA) where: Base-Base interactions energy: -279.828 where: short stacking energy: -120.292 Base-Backbone interact. energy: -0.242 local terms energy: -103.977292 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -21.251 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: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -612.102266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.102266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.102266 (E_RNA) where: Base-Base interactions energy: -444.843 where: short stacking energy: -175.923 Base-Backbone interact. energy: -0.300 local terms energy: -166.959277 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -597.169848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.169848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.169848 (E_RNA) where: Base-Base interactions energy: -439.578 where: short stacking energy: -176.531 Base-Backbone interact. energy: -0.046 local terms energy: -157.545718 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -581.583081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.583081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.583081 (E_RNA) where: Base-Base interactions energy: -432.431 where: short stacking energy: -167.157 Base-Backbone interact. energy: 0.607 local terms energy: -149.758755 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -46.078 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: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -574.279478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279478 (E_RNA) where: Base-Base interactions energy: -422.628 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.092 local terms energy: -151.559554 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -45.792 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: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -575.539514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.539514 (E_RNA) where: Base-Base interactions energy: -417.075 where: short stacking energy: -171.032 Base-Backbone interact. energy: -0.119 local terms energy: -161.267610 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.922 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -560.511375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.511375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.511375 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.350 local terms energy: -149.385493 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -546.960669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.960669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.960669 (E_RNA) where: Base-Base interactions energy: -411.090 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.305 local terms energy: -135.566207 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -15.876 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -536.782869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.782869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.782869 (E_RNA) where: Base-Base interactions energy: -399.270 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.205 local terms energy: -140.396301 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -545.381753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.381753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.381753 (E_RNA) where: Base-Base interactions energy: -403.238 where: short stacking energy: -158.676 Base-Backbone interact. energy: 0.141 local terms energy: -142.284358 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.263 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -384.169495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.169495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.169495 (E_RNA) where: Base-Base interactions energy: -265.110 where: short stacking energy: -116.667 Base-Backbone interact. energy: -0.339 local terms energy: -118.720370 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -17.951 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: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -597.428374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.428374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.428374 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.033 local terms energy: -163.571940 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -47.676 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: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -591.160738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.160738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.160738 (E_RNA) where: Base-Base interactions energy: -435.008 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.004 local terms energy: -156.148164 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -26.728 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: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -585.812705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.812705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.812705 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.094 local terms energy: -154.610475 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -578.671173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.671173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.671173 (E_RNA) where: Base-Base interactions energy: -430.668 where: short stacking energy: -172.270 Base-Backbone interact. energy: -1.426 local terms energy: -146.577018 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -46.762 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: 354 Temperature: 1.100000 Total energy: -576.596181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.596181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.596181 (E_RNA) where: Base-Base interactions energy: -430.682 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.044 local terms energy: -146.154326 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.364 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: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -575.096642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.096642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.096642 (E_RNA) where: Base-Base interactions energy: -426.761 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.007 local terms energy: -148.329557 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -529.019061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.019061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.019061 (E_RNA) where: Base-Base interactions energy: -403.291 where: short stacking energy: -148.582 Base-Backbone interact. energy: -0.005 local terms energy: -125.723106 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -36.330 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: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -543.066588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.066588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.066588 (E_RNA) where: Base-Base interactions energy: -411.165 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.058 local terms energy: -131.843005 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -42.789 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: 354 Temperature: 1.300000 Total energy: -524.726268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.726268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.726268 (E_RNA) where: Base-Base interactions energy: -397.106 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.062 local terms energy: -127.558283 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -11.050 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: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -398.954140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.954140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.954140 (E_RNA) where: Base-Base interactions energy: -284.831 where: short stacking energy: -119.044 Base-Backbone interact. energy: 0.017 local terms energy: -114.140402 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -33.063 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: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -607.914638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.914638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.914638 (E_RNA) where: Base-Base interactions energy: -441.786 where: short stacking energy: -177.291 Base-Backbone interact. energy: -0.174 local terms energy: -165.953844 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -51.038 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: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -593.246722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246722 (E_RNA) where: Base-Base interactions energy: -433.015 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.001 local terms energy: -160.230695 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -26.069 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: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -595.913596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.913596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.913596 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.001 local terms energy: -163.452316 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -51.118 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: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -570.796896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.796896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.796896 (E_RNA) where: Base-Base interactions energy: -423.073 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.491 local terms energy: -147.232914 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -46.808 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: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -558.876866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.876866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.876866 (E_RNA) where: Base-Base interactions energy: -410.409 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.121 local terms energy: -148.347581 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -570.402580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.402580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.402580 (E_RNA) where: Base-Base interactions energy: -430.147 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.241 local terms energy: -140.013815 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -501.966627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.966627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.966627 (E_RNA) where: Base-Base interactions energy: -375.734 where: short stacking energy: -144.290 Base-Backbone interact. energy: -0.021 local terms energy: -126.212204 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -34.487 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: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -552.939503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.939503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.939503 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.006 local terms energy: -150.753222 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -22.564 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -542.345769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.345769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.345769 (E_RNA) where: Base-Base interactions energy: -401.564 where: short stacking energy: -148.883 Base-Backbone interact. energy: 0.423 local terms energy: -141.205391 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -19.866 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: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -398.180882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.180882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.180882 (E_RNA) where: Base-Base interactions energy: -290.886 where: short stacking energy: -120.992 Base-Backbone interact. energy: 0.723 local terms energy: -108.018322 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -611.121104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.121104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.121104 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -175.859 Base-Backbone interact. energy: -0.001 local terms energy: -166.732443 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -600.507061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.507061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.507061 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -180.557 Base-Backbone interact. energy: -0.122 local terms energy: -160.704948 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -582.195357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.195357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.195357 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.200 local terms energy: -155.557467 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -42.716 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: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -582.929292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.929292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929292 (E_RNA) where: Base-Base interactions energy: -423.938 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.634 local terms energy: -158.356550 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -46.814 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: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -580.742983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.742983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.742983 (E_RNA) where: Base-Base interactions energy: -433.271 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.603 local terms energy: -147.040141 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -558.244846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.244846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.244846 (E_RNA) where: Base-Base interactions energy: -403.893 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.002 local terms energy: -154.349689 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -548.845270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.845270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.845270 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.006 local terms energy: -134.905373 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -510.573542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.573542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.573542 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.220 local terms energy: -134.652055 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -37.306 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: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -539.590213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.590213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.590213 (E_RNA) where: Base-Base interactions energy: -396.523 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.086 local terms energy: -142.981173 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -43.266 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -412.387089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.387089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.387089 (E_RNA) where: Base-Base interactions energy: -286.786 where: short stacking energy: -116.924 Base-Backbone interact. energy: -1.038 local terms energy: -124.835545 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -611.142888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.142888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.142888 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -178.509 Base-Backbone interact. energy: -0.051 local terms energy: -168.243262 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -603.253249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.253249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.253249 (E_RNA) where: Base-Base interactions energy: -441.817 where: short stacking energy: -177.437 Base-Backbone interact. energy: -0.001 local terms energy: -161.435231 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -26.842 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: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -600.985593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.985593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.985593 (E_RNA) where: Base-Base interactions energy: -438.873 where: short stacking energy: -175.847 Base-Backbone interact. energy: -0.156 local terms energy: -161.956866 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -48.252 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: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -593.172747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.172747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.172747 (E_RNA) where: Base-Base interactions energy: -436.098 where: short stacking energy: -174.343 Base-Backbone interact. energy: -0.006 local terms energy: -158.155500 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -571.959658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.959658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.959658 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.252 local terms energy: -143.423714 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -559.019209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.019209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.019209 (E_RNA) where: Base-Base interactions energy: -417.685 where: short stacking energy: -163.832 Base-Backbone interact. energy: 1.064 local terms energy: -142.860593 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -548.763785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.763785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.763785 (E_RNA) where: Base-Base interactions energy: -398.616 where: short stacking energy: -151.170 Base-Backbone interact. energy: -0.307 local terms energy: -149.841424 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -555.992599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.992599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.992599 (E_RNA) where: Base-Base interactions energy: -407.913 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.000 local terms energy: -148.078626 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -25.571 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: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -489.335374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.335374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.335374 (E_RNA) where: Base-Base interactions energy: -366.650 where: short stacking energy: -136.214 Base-Backbone interact. energy: 0.243 local terms energy: -122.928123 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -30.567 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -408.081561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.081561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.081561 (E_RNA) where: Base-Base interactions energy: -281.424 where: short stacking energy: -115.078 Base-Backbone interact. energy: -0.001 local terms energy: -126.657209 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -610.729432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.729432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.729432 (E_RNA) where: Base-Base interactions energy: -451.521 where: short stacking energy: -182.156 Base-Backbone interact. energy: -0.001 local terms energy: -159.207442 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -593.459203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.459203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.459203 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -172.790 Base-Backbone interact. energy: -0.051 local terms energy: -160.787667 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -594.143334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.143334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.143334 (E_RNA) where: Base-Base interactions energy: -435.842 where: short stacking energy: -175.438 Base-Backbone interact. energy: -0.293 local terms energy: -158.008249 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -47.084 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: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -580.406699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.406699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.406699 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.646 local terms energy: -144.916327 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -46.556 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: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -565.077872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.077872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.077872 (E_RNA) where: Base-Base interactions energy: -410.304 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.068 local terms energy: -154.706251 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -576.048857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.048857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.048857 (E_RNA) where: Base-Base interactions energy: -412.997 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.043 local terms energy: -163.252615 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -24.050 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: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -547.704331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.704331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.704331 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.003 local terms energy: -149.136556 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.176 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -551.344636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.344636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.344636 (E_RNA) where: Base-Base interactions energy: -413.498 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.055 local terms energy: -137.791378 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -43.079 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -400.886322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.886322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.886322 (E_RNA) where: Base-Base interactions energy: -278.691 where: short stacking energy: -114.031 Base-Backbone interact. energy: -0.167 local terms energy: -122.027868 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -24.356 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: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -489.258798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.258798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.258798 (E_RNA) where: Base-Base interactions energy: -368.354 where: short stacking energy: -141.155 Base-Backbone interact. energy: -0.100 local terms energy: -120.804859 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -33.418 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: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -609.176264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.176264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.176264 (E_RNA) where: Base-Base interactions energy: -443.551 where: short stacking energy: -180.364 Base-Backbone interact. energy: -0.300 local terms energy: -165.325864 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -609.230670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.230670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.230670 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.001 local terms energy: -166.862820 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -585.108292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.108292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.108292 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.677 local terms energy: -157.053059 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -583.000266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.000266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.000266 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.029 local terms energy: -155.865012 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -577.579146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.579146 (E_RNA) where: Base-Base interactions energy: -428.572 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.265 local terms energy: -148.742619 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.200 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -558.382730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.382730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.382730 (E_RNA) where: Base-Base interactions energy: -411.426 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.018 local terms energy: -146.939184 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -22.424 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -557.272582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.272582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.272582 (E_RNA) where: Base-Base interactions energy: -406.124 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.032 local terms energy: -151.116855 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -541.035119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.035119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.035119 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.136 local terms energy: -132.767217 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -16.162 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: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -413.255952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.255952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.255952 (E_RNA) where: Base-Base interactions energy: -284.308 where: short stacking energy: -117.171 Base-Backbone interact. energy: -0.123 local terms energy: -128.825563 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -29.596 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: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -475.584649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.584649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.584649 (E_RNA) where: Base-Base interactions energy: -357.949 where: short stacking energy: -138.152 Base-Backbone interact. energy: 5.441 local terms energy: -123.076046 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -605.166309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.166309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.166309 (E_RNA) where: Base-Base interactions energy: -449.803 where: short stacking energy: -175.350 Base-Backbone interact. energy: -0.351 local terms energy: -155.012320 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -27.242 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: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -614.876355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.876355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.876355 (E_RNA) where: Base-Base interactions energy: -448.605 where: short stacking energy: -176.697 Base-Backbone interact. energy: -0.007 local terms energy: -167.462534 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -581.076745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.076745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.076745 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.056 local terms energy: -152.408481 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -584.397820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.397820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.397820 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.563 local terms energy: -158.312265 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -563.626787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.626787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.626787 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.698 local terms energy: -151.125524 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -569.756188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.756188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.756188 (E_RNA) where: Base-Base interactions energy: -420.212 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.087 local terms energy: -149.456794 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -545.326747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.326747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.326747 (E_RNA) where: Base-Base interactions energy: -401.814 where: short stacking energy: -152.190 Base-Backbone interact. energy: 0.491 local terms energy: -144.004133 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -544.087794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.087794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.087794 (E_RNA) where: Base-Base interactions energy: -399.271 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.035 local terms energy: -144.781198 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -496.205830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.205830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.205830 (E_RNA) where: Base-Base interactions energy: -381.853 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.201 local terms energy: -114.151346 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -35.001 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: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -386.227201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.227201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.227201 (E_RNA) where: Base-Base interactions energy: -278.839 where: short stacking energy: -102.887 Base-Backbone interact. energy: -0.231 local terms energy: -107.157029 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -610.724496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.724496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.724496 (E_RNA) where: Base-Base interactions energy: -446.329 where: short stacking energy: -174.695 Base-Backbone interact. energy: -0.001 local terms energy: -164.394795 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.777 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: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -585.357749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.357749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.357749 (E_RNA) where: Base-Base interactions energy: -431.305 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.041 local terms energy: -154.980487 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -585.457959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.457959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.457959 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.007 local terms energy: -153.202477 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -45.668 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: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -566.731378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.731378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.731378 (E_RNA) where: Base-Base interactions energy: -411.583 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.509 local terms energy: -154.639805 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -25.422 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: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -577.104606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.104606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.104606 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.126 local terms energy: -160.231252 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -553.305760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.305760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.305760 (E_RNA) where: Base-Base interactions energy: -418.061 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.174 local terms energy: -135.070755 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -551.013299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.013299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.013299 (E_RNA) where: Base-Base interactions energy: -410.919 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.152 local terms energy: -139.943038 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -44.432 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: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -535.056986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.056986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.056986 (E_RNA) where: Base-Base interactions energy: -398.989 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.069 local terms energy: -135.998635 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -493.478352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.478352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.478352 (E_RNA) where: Base-Base interactions energy: -371.564 where: short stacking energy: -139.957 Base-Backbone interact. energy: 1.118 local terms energy: -123.031832 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -33.679 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: 361 Temperature: 1.350000 Total energy: -410.851122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.851122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.851122 (E_RNA) where: Base-Base interactions energy: -293.203 where: short stacking energy: -119.740 Base-Backbone interact. energy: -0.298 local terms energy: -117.350516 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -25.277 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: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -610.735484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.735484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.735484 (E_RNA) where: Base-Base interactions energy: -444.130 where: short stacking energy: -177.743 Base-Backbone interact. energy: -0.047 local terms energy: -167.889475 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -608.746814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.746814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.746814 (E_RNA) where: Base-Base interactions energy: -435.574 where: short stacking energy: -176.470 Base-Backbone interact. energy: -0.000 local terms energy: -173.172917 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -49.497 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: 362 Temperature: 1.000000 Total energy: -593.499189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.499189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.499189 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.001 local terms energy: -168.528693 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -25.540 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: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -587.818586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.818586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.818586 (E_RNA) where: Base-Base interactions energy: -430.830 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.003 local terms energy: -156.985634 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.017 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -566.611900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.611900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.611900 (E_RNA) where: Base-Base interactions energy: -426.263 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.607 local terms energy: -139.741571 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -46.129 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -580.065123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.065123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.065123 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -161.093 Base-Backbone interact. energy: -1.018 local terms energy: -153.901638 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -552.099934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.099934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.099934 (E_RNA) where: Base-Base interactions energy: -407.699 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.042 local terms energy: -144.358734 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -22.558 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: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -551.337169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.337169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.337169 (E_RNA) where: Base-Base interactions energy: -410.670 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.036 local terms energy: -140.631019 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -417.327856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.327856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.327856 (E_RNA) where: Base-Base interactions energy: -304.656 where: short stacking energy: -111.751 Base-Backbone interact. energy: -0.046 local terms energy: -112.625779 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -26.220 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: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -504.565400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.565400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.565400 (E_RNA) where: Base-Base interactions energy: -371.392 where: short stacking energy: -148.079 Base-Backbone interact. energy: 0.270 local terms energy: -133.442876 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -612.916422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.916422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.916422 (E_RNA) where: Base-Base interactions energy: -450.459 where: short stacking energy: -176.358 Base-Backbone interact. energy: -0.290 local terms energy: -163.571754 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -605.148215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.148215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.148215 (E_RNA) where: Base-Base interactions energy: -447.357 where: short stacking energy: -179.977 Base-Backbone interact. energy: -0.011 local terms energy: -157.779939 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -23.886 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: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -592.063215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.063215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.063215 (E_RNA) where: Base-Base interactions energy: -434.422 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.004 local terms energy: -157.637074 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -51.150 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: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -572.177403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.177403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.177403 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.002 local terms energy: -142.667672 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -21.781 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: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -575.722373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.722373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.722373 (E_RNA) where: Base-Base interactions energy: -421.594 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.212 local terms energy: -153.915450 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -47.194 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: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -559.488268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.488268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.488268 (E_RNA) where: Base-Base interactions energy: -414.825 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.235 local terms energy: -144.428508 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -559.503394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.503394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.503394 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.019 local terms energy: -145.120446 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.465 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: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -551.281475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.281475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.281475 (E_RNA) where: Base-Base interactions energy: -412.004 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.004 local terms energy: -139.273326 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -20.868 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: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -405.814262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.814262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.814262 (E_RNA) where: Base-Base interactions energy: -285.365 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.710 local terms energy: -119.740103 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -25.002 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: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -494.325055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.325055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.325055 (E_RNA) where: Base-Base interactions energy: -366.573 where: short stacking energy: -140.096 Base-Backbone interact. energy: 0.927 local terms energy: -128.678689 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -607.415926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.415926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.415926 (E_RNA) where: Base-Base interactions energy: -447.068 where: short stacking energy: -175.381 Base-Backbone interact. energy: -0.056 local terms energy: -160.484960 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -23.899 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: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -600.397319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.397319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.397319 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.449 local terms energy: -171.702172 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -586.460471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.460471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.460471 (E_RNA) where: Base-Base interactions energy: -428.862 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.780 local terms energy: -156.817927 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -48.318 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: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -580.848273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.848273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848273 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.001 local terms energy: -161.197560 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -48.093 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: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -565.920065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.920065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.920065 (E_RNA) where: Base-Base interactions energy: -422.717 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.005 local terms energy: -143.198345 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -44.386 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -564.427737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.427737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.427737 (E_RNA) where: Base-Base interactions energy: -409.714 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.283 local terms energy: -154.430025 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -45.632 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: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -572.292531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.292531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.292531 (E_RNA) where: Base-Base interactions energy: -417.073 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.047 local terms energy: -155.172404 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -540.637877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.637877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.637877 (E_RNA) where: Base-Base interactions energy: -409.389 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.004 local terms energy: -131.557385 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -481.764992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.764992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.764992 (E_RNA) where: Base-Base interactions energy: -370.305 where: short stacking energy: -141.505 Base-Backbone interact. energy: -0.013 local terms energy: -111.446737 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -399.674091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.674091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.674091 (E_RNA) where: Base-Base interactions energy: -283.996 where: short stacking energy: -117.930 Base-Backbone interact. energy: -0.809 local terms energy: -114.869316 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -29.732 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: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -606.299613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.299613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.299613 (E_RNA) where: Base-Base interactions energy: -444.044 where: short stacking energy: -175.953 Base-Backbone interact. energy: -0.004 local terms energy: -162.251252 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.463 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: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -606.649349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.649349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.649349 (E_RNA) where: Base-Base interactions energy: -443.189 where: short stacking energy: -175.737 Base-Backbone interact. energy: -0.228 local terms energy: -163.232661 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -47.899 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: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -579.400081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.400081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.400081 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.173 local terms energy: -149.892695 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -582.534970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.534970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.534970 (E_RNA) where: Base-Base interactions energy: -425.667 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.659 local terms energy: -156.209421 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -46.953 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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -564.953321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.953321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.953321 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.348 local terms energy: -133.357555 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -23.714 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: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -557.058806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.058806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.058806 (E_RNA) where: Base-Base interactions energy: -409.202 where: short stacking energy: -154.232 Base-Backbone interact. energy: -0.158 local terms energy: -147.698599 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -46.069 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: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -564.854533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.854533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854533 (E_RNA) where: Base-Base interactions energy: -414.403 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.162 local terms energy: -150.290250 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -47.091 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: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -505.577130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.577130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.577130 (E_RNA) where: Base-Base interactions energy: -396.039 where: short stacking energy: -147.567 Base-Backbone interact. energy: 0.575 local terms energy: -110.113912 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -37.766 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: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -547.889599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.889599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.889599 (E_RNA) where: Base-Base interactions energy: -401.259 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.001 local terms energy: -146.630355 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -45.709 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: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -415.541337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.541337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.541337 (E_RNA) where: Base-Base interactions energy: -286.937 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.135 local terms energy: -128.469687 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -27.912 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: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -608.497134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.497134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.497134 (E_RNA) where: Base-Base interactions energy: -455.004 where: short stacking energy: -176.823 Base-Backbone interact. energy: -0.821 local terms energy: -152.671563 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.940 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: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -598.884142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.884142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.884142 (E_RNA) where: Base-Base interactions energy: -445.177 where: short stacking energy: -178.770 Base-Backbone interact. energy: -0.043 local terms energy: -155.065300 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -586.887803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.887803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.887803 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.281 local terms energy: -154.454280 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -48.605 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: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -580.186909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.186909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.186909 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -161.320 Base-Backbone interact. energy: -1.148 local terms energy: -162.347155 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -45.815 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: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -570.560820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.560820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.560820 (E_RNA) where: Base-Base interactions energy: -412.621 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.310 local terms energy: -157.629943 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -21.245 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: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -563.591162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.591162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.591162 (E_RNA) where: Base-Base interactions energy: -410.366 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.144 local terms energy: -153.080526 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.953 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: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -550.851372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.851372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.851372 (E_RNA) where: Base-Base interactions energy: -414.643 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.016 local terms energy: -136.192728 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -42.840 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: 366 Temperature: 1.250000 Total energy: -506.524064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.524064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.524064 (E_RNA) where: Base-Base interactions energy: -395.701 where: short stacking energy: -142.963 Base-Backbone interact. energy: -0.847 local terms energy: -109.975831 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -32.115 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: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -520.267521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.267521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.267521 (E_RNA) where: Base-Base interactions energy: -382.972 where: short stacking energy: -143.255 Base-Backbone interact. energy: -0.086 local terms energy: -137.210304 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -403.925179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.925179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.925179 (E_RNA) where: Base-Base interactions energy: -281.594 where: short stacking energy: -112.784 Base-Backbone interact. energy: -0.744 local terms energy: -121.586887 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -22.270 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: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -605.297574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.297574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.297574 (E_RNA) where: Base-Base interactions energy: -444.211 where: short stacking energy: -178.827 Base-Backbone interact. energy: -0.003 local terms energy: -161.277443 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -603.358369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.358369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.358369 (E_RNA) where: Base-Base interactions energy: -438.270 where: short stacking energy: -175.496 Base-Backbone interact. energy: -0.001 local terms energy: -165.087501 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -569.006980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.006980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.006980 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.552 local terms energy: -156.616774 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -25.589 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -582.677839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.677839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.677839 (E_RNA) where: Base-Base interactions energy: -427.364 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.050 local terms energy: -155.263854 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -581.023968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.023968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.023968 (E_RNA) where: Base-Base interactions energy: -428.197 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.054 local terms energy: -152.773785 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -560.545245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.545245 (E_RNA) where: Base-Base interactions energy: -412.013 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.005 local terms energy: -148.527068 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -553.750601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.750601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.750601 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.100 local terms energy: -143.707225 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -541.771332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.771332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.771332 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.631 local terms energy: -133.508248 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -505.370109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.370109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.370109 (E_RNA) where: Base-Base interactions energy: -383.667 where: short stacking energy: -143.811 Base-Backbone interact. energy: 0.800 local terms energy: -122.503137 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -32.712 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: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -420.838897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.838897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.838897 (E_RNA) where: Base-Base interactions energy: -296.962 where: short stacking energy: -129.656 Base-Backbone interact. energy: -1.066 local terms energy: -122.811117 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -32.318 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: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -604.604724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.604724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.604724 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -176.575 Base-Backbone interact. energy: -0.001 local terms energy: -169.251321 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -596.643255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.643255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.643255 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.133 local terms energy: -166.489722 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -600.910133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.910133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.910133 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.437 local terms energy: -164.018821 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -23.733 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -560.921732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.921732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.921732 (E_RNA) where: Base-Base interactions energy: -416.130 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.061 local terms energy: -145.167232 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -563.392390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.392390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.392390 (E_RNA) where: Base-Base interactions energy: -416.276 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.704 local terms energy: -146.412641 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -44.432 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: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -567.411215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.411215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.411215 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.001 local terms energy: -143.259910 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -548.332552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.332552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.332552 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.003 local terms energy: -139.428319 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -530.174770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.174770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.174770 (E_RNA) where: Base-Base interactions energy: -396.444 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.170 local terms energy: -133.560352 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -41.153 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: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -485.633056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.633056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.633056 (E_RNA) where: Base-Base interactions energy: -366.855 where: short stacking energy: -134.177 Base-Backbone interact. energy: -0.373 local terms energy: -118.404516 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -29.836 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: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -415.585025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.585025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.585025 (E_RNA) where: Base-Base interactions energy: -289.682 where: short stacking energy: -117.551 Base-Backbone interact. energy: -0.644 local terms energy: -125.259081 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -603.090952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.090952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.090952 (E_RNA) where: Base-Base interactions energy: -441.784 where: short stacking energy: -176.968 Base-Backbone interact. energy: -0.442 local terms energy: -160.864808 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.834 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: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -592.495224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.495224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.495224 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.003 local terms energy: -165.852803 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -596.997027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.997027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.997027 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.237 local terms energy: -161.015966 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -48.543 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: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -581.380048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.380048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.380048 (E_RNA) where: Base-Base interactions energy: -428.277 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.356 local terms energy: -152.747099 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -564.698374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.698374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.698374 (E_RNA) where: Base-Base interactions energy: -417.873 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.005 local terms energy: -146.951700 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -565.798295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.798295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.798295 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.036 local terms energy: -149.749995 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -548.164983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.164983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.164983 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.222 local terms energy: -153.497396 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -547.970579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.970579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.970579 (E_RNA) where: Base-Base interactions energy: -408.145 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.002 local terms energy: -139.823424 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -45.257 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: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -508.840393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.840393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.840393 (E_RNA) where: Base-Base interactions energy: -372.601 where: short stacking energy: -144.772 Base-Backbone interact. energy: 1.183 local terms energy: -137.422052 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -35.524 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -400.530917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.530917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.530917 (E_RNA) where: Base-Base interactions energy: -276.662 where: short stacking energy: -115.582 Base-Backbone interact. energy: -0.676 local terms energy: -123.192862 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -28.913 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: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -608.674699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.674699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.674699 (E_RNA) where: Base-Base interactions energy: -441.088 where: short stacking energy: -176.198 Base-Backbone interact. energy: -0.000 local terms energy: -167.586381 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -599.154545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.154545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.154545 (E_RNA) where: Base-Base interactions energy: -435.761 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.279 local terms energy: -163.616850 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -586.989689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.989689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.989689 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.041 local terms energy: -156.092716 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -584.170976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.170976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.170976 (E_RNA) where: Base-Base interactions energy: -432.412 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.253 local terms energy: -151.506031 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -46.307 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: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -562.216225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.216225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.216225 (E_RNA) where: Base-Base interactions energy: -412.072 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.446 local terms energy: -149.697994 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -44.122 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: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -568.900512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.900512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.900512 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.170 local terms energy: -142.478036 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.989 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -564.803337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.803337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.803337 (E_RNA) where: Base-Base interactions energy: -415.301 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.023 local terms energy: -149.479504 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -43.098 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: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -537.516696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.516696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.516696 (E_RNA) where: Base-Base interactions energy: -397.825 where: short stacking energy: -152.673 Base-Backbone interact. energy: -0.284 local terms energy: -139.407692 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -42.240 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -459.947230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.947230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.947230 (E_RNA) where: Base-Base interactions energy: -349.241 where: short stacking energy: -138.666 Base-Backbone interact. energy: 4.017 local terms energy: -114.722984 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -410.377699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.377699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.377699 (E_RNA) where: Base-Base interactions energy: -296.318 where: short stacking energy: -115.942 Base-Backbone interact. energy: -0.326 local terms energy: -113.732991 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -601.196821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.196821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.196821 (E_RNA) where: Base-Base interactions energy: -441.041 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.347 local terms energy: -159.808990 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -598.999388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.999388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.999388 (E_RNA) where: Base-Base interactions energy: -440.719 where: short stacking energy: -173.494 Base-Backbone interact. energy: -0.238 local terms energy: -158.041648 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -23.318 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -599.397719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.397719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.397719 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -172.613 Base-Backbone interact. energy: -0.046 local terms energy: -157.388374 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -21.917 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: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -586.184386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.184386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.184386 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.043 local terms energy: -158.597908 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -25.119 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: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -569.723344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.723344 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.048 local terms energy: -140.514354 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -26.262 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: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -561.666145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.666145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.666145 (E_RNA) where: Base-Base interactions energy: -413.458 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.004 local terms energy: -148.204495 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -43.466 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: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -560.041933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.041933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.041933 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.486 local terms energy: -144.623645 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -545.500961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.500961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.500961 (E_RNA) where: Base-Base interactions energy: -403.104 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.174 local terms energy: -142.223026 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -45.358 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -424.943166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.943166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.943166 (E_RNA) where: Base-Base interactions energy: -304.067 where: short stacking energy: -121.018 Base-Backbone interact. energy: 0.420 local terms energy: -121.296729 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -403.264694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.264694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.264694 (E_RNA) where: Base-Base interactions energy: -294.446 where: short stacking energy: -131.002 Base-Backbone interact. energy: -0.133 local terms energy: -108.685613 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -604.679757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.679757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.679757 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -174.538 Base-Backbone interact. energy: -0.001 local terms energy: -170.198114 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.122 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: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -608.052851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.052851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.052851 (E_RNA) where: Base-Base interactions energy: -449.196 where: short stacking energy: -179.615 Base-Backbone interact. energy: -0.241 local terms energy: -158.615309 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.213 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: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -597.363970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.363970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.363970 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.003 local terms energy: -166.037361 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.945 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: 372 Temperature: 1.050000 Total energy: -578.432157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.432157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.432157 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.634 local terms energy: -151.292811 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -569.484078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.484078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.484078 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.003 local terms energy: -141.536865 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -44.102 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: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -564.252789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.252789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252789 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.002 local terms energy: -142.471583 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -18.062 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: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -555.995938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.995938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.995938 (E_RNA) where: Base-Base interactions energy: -405.608 where: short stacking energy: -163.009 Base-Backbone interact. energy: -1.266 local terms energy: -149.122114 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -45.508 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: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -546.852120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.852120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.852120 (E_RNA) where: Base-Base interactions energy: -405.212 where: short stacking energy: -150.398 Base-Backbone interact. energy: -0.075 local terms energy: -141.565921 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -44.323 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: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -456.696035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.696035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.696035 (E_RNA) where: Base-Base interactions energy: -339.335 where: short stacking energy: -134.786 Base-Backbone interact. energy: -1.740 local terms energy: -115.620992 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -37.183 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: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -402.783482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.783482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.783482 (E_RNA) where: Base-Base interactions energy: -285.822 where: short stacking energy: -118.242 Base-Backbone interact. energy: -0.150 local terms energy: -117.551015 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -608.850332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.850332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.850332 (E_RNA) where: Base-Base interactions energy: -446.880 where: short stacking energy: -174.781 Base-Backbone interact. energy: -0.520 local terms energy: -161.451152 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -24.900 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: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -603.729796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.729796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.729796 (E_RNA) where: Base-Base interactions energy: -441.391 where: short stacking energy: -179.393 Base-Backbone interact. energy: -0.001 local terms energy: -162.338015 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -51.483 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: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -597.749704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.749704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.749704 (E_RNA) where: Base-Base interactions energy: -447.265 where: short stacking energy: -180.379 Base-Backbone interact. energy: -0.122 local terms energy: -150.362620 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -569.567940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.567940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.567940 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.094 local terms energy: -147.054640 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -43.606 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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -571.117873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.117873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.117873 (E_RNA) where: Base-Base interactions energy: -416.047 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.124 local terms energy: -155.489613 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.049 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: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -557.786767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.786767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.786767 (E_RNA) where: Base-Base interactions energy: -412.681 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.095 local terms energy: -145.010834 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -541.755318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.755318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.755318 (E_RNA) where: Base-Base interactions energy: -407.959 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.058 local terms energy: -133.738353 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -550.477324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.477324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.477324 (E_RNA) where: Base-Base interactions energy: -394.412 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.020 local terms energy: -156.044977 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -473.062625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.062625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.062625 (E_RNA) where: Base-Base interactions energy: -348.533 where: short stacking energy: -135.806 Base-Backbone interact. energy: 0.002 local terms energy: -125.051225 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -402.695030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.695030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.695030 (E_RNA) where: Base-Base interactions energy: -279.892 where: short stacking energy: -118.184 Base-Backbone interact. energy: -0.245 local terms energy: -122.557291 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -24.317 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: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -603.629302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.629302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.629302 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.821 local terms energy: -169.917465 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -48.720 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: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -599.753847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.753847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.753847 (E_RNA) where: Base-Base interactions energy: -431.289 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.803 local terms energy: -167.661805 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -27.663 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -588.347705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.347705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.347705 (E_RNA) where: Base-Base interactions energy: -439.858 where: short stacking energy: -176.286 Base-Backbone interact. energy: -0.001 local terms energy: -148.488556 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.087 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -574.854844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.854844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.854844 (E_RNA) where: Base-Base interactions energy: -426.659 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.095 local terms energy: -148.100812 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -45.731 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: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -572.443871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.443871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.443871 (E_RNA) where: Base-Base interactions energy: -423.235 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.215 local terms energy: -148.993105 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -21.266 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: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -570.276946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.276946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.276946 (E_RNA) where: Base-Base interactions energy: -411.306 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.759 local terms energy: -158.212175 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -46.231 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: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -558.759583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.759583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.759583 (E_RNA) where: Base-Base interactions energy: -413.005 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.479 local terms energy: -145.275246 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -542.917716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.917716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.917716 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -158.939 Base-Backbone interact. energy: 0.024 local terms energy: -146.122591 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -524.088886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.088886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.088886 (E_RNA) where: Base-Base interactions energy: -387.161 where: short stacking energy: -143.697 Base-Backbone interact. energy: 0.503 local terms energy: -137.431111 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -40.730 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: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -384.541956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.541956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.541956 (E_RNA) where: Base-Base interactions energy: -273.741 where: short stacking energy: -111.355 Base-Backbone interact. energy: -0.639 local terms energy: -110.162003 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -28.786 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: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -612.177947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.177947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.177947 (E_RNA) where: Base-Base interactions energy: -443.273 where: short stacking energy: -174.885 Base-Backbone interact. energy: -0.721 local terms energy: -168.183648 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -606.630831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.630831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.630831 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -172.968 Base-Backbone interact. energy: -0.041 local terms energy: -172.645541 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.071 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -586.412393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.412393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.412393 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -176.273 Base-Backbone interact. energy: -0.014 local terms energy: -151.485401 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -49.068 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: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -579.479159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.479159 (E_RNA) where: Base-Base interactions energy: -422.248 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.872 local terms energy: -156.359109 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -44.680 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: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -575.724851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.724851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.724851 (E_RNA) where: Base-Base interactions energy: -423.212 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.204 local terms energy: -152.309251 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -561.572620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.572620 (E_RNA) where: Base-Base interactions energy: -414.213 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.075 local terms energy: -147.284199 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -560.903690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.903690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.903690 (E_RNA) where: Base-Base interactions energy: -425.720 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.243 local terms energy: -135.049289 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -25.345 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: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -564.602861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.602861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.602861 (E_RNA) where: Base-Base interactions energy: -410.089 where: short stacking energy: -162.631 Base-Backbone interact. energy: -1.135 local terms energy: -153.378591 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -24.704 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: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -532.606421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.606421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.606421 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.154 local terms energy: -135.604476 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -42.088 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: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -424.636209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.636209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.636209 (E_RNA) where: Base-Base interactions energy: -297.656 where: short stacking energy: -126.708 Base-Backbone interact. energy: 1.332 local terms energy: -128.311905 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -613.766919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.766919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.766919 (E_RNA) where: Base-Base interactions energy: -443.084 where: short stacking energy: -174.620 Base-Backbone interact. energy: -0.332 local terms energy: -170.351178 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -51.718 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: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -603.602543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.602543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.602543 (E_RNA) where: Base-Base interactions energy: -443.755 where: short stacking energy: -179.353 Base-Backbone interact. energy: -0.135 local terms energy: -159.713214 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -585.534923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.534923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.534923 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.011 local terms energy: -154.556223 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -20.117 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: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -584.897223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.897223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.897223 (E_RNA) where: Base-Base interactions energy: -437.859 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.006 local terms energy: -147.158779 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -571.230349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.230349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.230349 (E_RNA) where: Base-Base interactions energy: -413.647 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.001 local terms energy: -157.582258 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -48.586 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: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -563.079642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.079642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.079642 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.895 local terms energy: -137.437522 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -45.604 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: 376 Temperature: 1.200000 Total energy: -566.266476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.266476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.266476 (E_RNA) where: Base-Base interactions energy: -424.560 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.748 local terms energy: -140.959033 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -24.875 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -540.090231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.090231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.090231 (E_RNA) where: Base-Base interactions energy: -407.425 where: short stacking energy: -150.049 Base-Backbone interact. energy: -0.158 local terms energy: -132.507986 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -19.104 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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -535.579242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.579242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.579242 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.147 local terms energy: -134.063670 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.135 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: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -399.808358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.808358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.808358 (E_RNA) where: Base-Base interactions energy: -272.923 where: short stacking energy: -114.089 Base-Backbone interact. energy: -0.709 local terms energy: -126.176434 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -26.966 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: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -600.328649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.328649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.328649 (E_RNA) where: Base-Base interactions energy: -436.454 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.213 local terms energy: -163.770897 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -590.001985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.001985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.001985 (E_RNA) where: Base-Base interactions energy: -443.808 where: short stacking energy: -174.259 Base-Backbone interact. energy: -0.526 local terms energy: -145.668229 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -583.823955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.823955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.823955 (E_RNA) where: Base-Base interactions energy: -416.133 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.008 local terms energy: -167.682987 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -592.668644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.668644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.668644 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.198 local terms energy: -155.579499 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -46.487 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: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -577.772785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.772785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.772785 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.865 local terms energy: -143.661390 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -19.689 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: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -571.459997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.459997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459997 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -172.760 Base-Backbone interact. energy: -0.007 local terms energy: -146.333961 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -565.932807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.932807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.932807 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.017 local terms energy: -150.558293 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -546.026998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.026998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.026998 (E_RNA) where: Base-Base interactions energy: -408.617 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.004 local terms energy: -137.406853 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -41.991 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: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -537.772997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.772997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.772997 (E_RNA) where: Base-Base interactions energy: -397.702 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.938 local terms energy: -139.133791 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -45.920 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: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -407.464620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.464620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.464620 (E_RNA) where: Base-Base interactions energy: -290.840 where: short stacking energy: -127.052 Base-Backbone interact. energy: 0.809 local terms energy: -117.433091 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -33.201 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: 378 Temperature: 0.900000 Total energy: -620.228151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.228151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.228151 (E_RNA) where: Base-Base interactions energy: -453.037 where: short stacking energy: -183.890 Base-Backbone interact. energy: -0.001 local terms energy: -167.190785 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.752 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: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -608.472423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.472423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.472423 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -171.540 Base-Backbone interact. energy: -1.206 local terms energy: -171.584115 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -51.271 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: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -591.677126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.677126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.677126 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -176.033 Base-Backbone interact. energy: -0.252 local terms energy: -163.240068 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -26.900 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -576.369903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.369903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.369903 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.497 local terms energy: -155.302065 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -46.273 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: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -580.682280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.682280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.682280 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -173.432 Base-Backbone interact. energy: -0.001 local terms energy: -150.877530 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -568.266082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266082 (E_RNA) where: Base-Base interactions energy: -412.787 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.018 local terms energy: -155.460501 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -551.536474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.536474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.536474 (E_RNA) where: Base-Base interactions energy: -403.642 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.691 local terms energy: -148.192629 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -545.550069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.550069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.550069 (E_RNA) where: Base-Base interactions energy: -393.995 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.000 local terms energy: -151.554907 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -45.264 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: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -550.329261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.329261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.329261 (E_RNA) where: Base-Base interactions energy: -405.111 where: short stacking energy: -156.488 Base-Backbone interact. energy: 0.897 local terms energy: -146.905765 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.249 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: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -390.305666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.305666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.305666 (E_RNA) where: Base-Base interactions energy: -272.785 where: short stacking energy: -117.032 Base-Backbone interact. energy: -0.357 local terms energy: -117.163303 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -611.239821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.239821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.239821 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -179.475 Base-Backbone interact. energy: -0.263 local terms energy: -165.633204 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -52.603 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: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -597.912467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.912467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.912467 (E_RNA) where: Base-Base interactions energy: -444.000 where: short stacking energy: -175.172 Base-Backbone interact. energy: -0.162 local terms energy: -153.750168 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -23.961 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: 379 Temperature: 1.000000 Total energy: -584.832219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.832219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.832219 (E_RNA) where: Base-Base interactions energy: -430.901 where: short stacking energy: -175.806 Base-Backbone interact. energy: -0.052 local terms energy: -153.879743 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -23.107 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -582.158316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.158316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.158316 (E_RNA) where: Base-Base interactions energy: -433.967 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.054 local terms energy: -148.506043 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -576.337553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.337553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.337553 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.030 local terms energy: -148.646971 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -22.772 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: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -578.340969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.340969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.340969 (E_RNA) where: Base-Base interactions energy: -423.720 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.569 local terms energy: -154.051397 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -555.790528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.790528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.790528 (E_RNA) where: Base-Base interactions energy: -415.303 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.285 local terms energy: -140.202755 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -20.556 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: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -525.406245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.406245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.406245 (E_RNA) where: Base-Base interactions energy: -385.564 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.493 local terms energy: -139.593504 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -542.267999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.267999 (E_RNA) where: Base-Base interactions energy: -406.377 where: short stacking energy: -155.661 Base-Backbone interact. energy: -0.001 local terms energy: -135.889633 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -42.075 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: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -387.815703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.815703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.815703 (E_RNA) where: Base-Base interactions energy: -279.788 where: short stacking energy: -112.627 Base-Backbone interact. energy: -0.623 local terms energy: -107.404053 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -608.849823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.849823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.849823 (E_RNA) where: Base-Base interactions energy: -448.877 where: short stacking energy: -179.743 Base-Backbone interact. energy: -0.001 local terms energy: -159.970835 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -47.590 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: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -596.175487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.175487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.175487 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.494 local terms energy: -152.331981 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -587.867077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.867077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.867077 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -176.332 Base-Backbone interact. energy: -0.252 local terms energy: -155.017806 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -568.847307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.847307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.847307 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -163.215 Base-Backbone interact. energy: 0.254 local terms energy: -150.007508 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -21.831 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: 2.942 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -575.884856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.884856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.884856 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -167.456 Base-Backbone interact. energy: 0.555 local terms energy: -152.046577 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.615 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: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -553.518826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.518826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.518826 (E_RNA) where: Base-Base interactions energy: -411.803 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.678 local terms energy: -141.038026 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -19.882 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -539.545637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.545637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.545637 (E_RNA) where: Base-Base interactions energy: -401.795 where: short stacking energy: -152.993 Base-Backbone interact. energy: -1.169 local terms energy: -136.844854 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -15.435 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: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -544.002685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.002685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.002685 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.005 local terms energy: -139.393359 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -548.961099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.961099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.961099 (E_RNA) where: Base-Base interactions energy: -409.130 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.540 local terms energy: -139.290282 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -44.356 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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -391.618888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.618888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.618888 (E_RNA) where: Base-Base interactions energy: -267.128 where: short stacking energy: -116.492 Base-Backbone interact. energy: -0.362 local terms energy: -124.129023 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -24.186 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: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -623.486151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.486151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.486151 (E_RNA) where: Base-Base interactions energy: -447.428 where: short stacking energy: -178.897 Base-Backbone interact. energy: -0.285 local terms energy: -175.772240 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -52.934 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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -600.648569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.648569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.648569 (E_RNA) where: Base-Base interactions energy: -441.268 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.778 local terms energy: -158.602849 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -591.545615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.545615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.545615 (E_RNA) where: Base-Base interactions energy: -437.655 where: short stacking energy: -175.781 Base-Backbone interact. energy: -0.725 local terms energy: -153.166237 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -51.376 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: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -584.672766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.672766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.672766 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.424 local terms energy: -150.568446 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -562.314066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.314066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.314066 (E_RNA) where: Base-Base interactions energy: -420.388 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.182 local terms energy: -141.838471 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -564.459694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.459694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.459694 (E_RNA) where: Base-Base interactions energy: -424.573 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.390 local terms energy: -139.497296 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -532.904780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.904780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.904780 (E_RNA) where: Base-Base interactions energy: -394.465 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.405 local terms energy: -138.035322 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -558.872123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.872123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.872123 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.282 local terms energy: -139.417807 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -23.589 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -541.792546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.792546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.792546 (E_RNA) where: Base-Base interactions energy: -403.719 where: short stacking energy: -151.112 Base-Backbone interact. energy: -0.018 local terms energy: -138.055943 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -41.599 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: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -390.200909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.200909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.200909 (E_RNA) where: Base-Base interactions energy: -272.030 where: short stacking energy: -113.812 Base-Backbone interact. energy: -0.809 local terms energy: -117.362049 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -617.074341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.074341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.074341 (E_RNA) where: Base-Base interactions energy: -444.783 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.425 local terms energy: -171.866691 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -591.593050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.593050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593050 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.460 local terms energy: -158.956637 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -24.706 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: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -591.882804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.882804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.882804 (E_RNA) where: Base-Base interactions energy: -428.994 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.105 local terms energy: -162.783819 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -583.367139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.367139 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.003 local terms energy: -163.993476 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -574.172775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.172775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.172775 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -172.678 Base-Backbone interact. energy: -0.002 local terms energy: -149.182841 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -47.126 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: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -567.711364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.711364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.711364 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.727 local terms energy: -155.859719 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -545.977894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.977894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977894 (E_RNA) where: Base-Base interactions energy: -401.441 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.513 local terms energy: -144.023951 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -543.138578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.138578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.138578 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.169 local terms energy: -138.941622 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -41.032 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: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -554.392512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.392512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.392512 (E_RNA) where: Base-Base interactions energy: -407.652 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.604 local terms energy: -146.137225 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -19.608 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -423.821651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.821651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.821651 (E_RNA) where: Base-Base interactions energy: -312.330 where: short stacking energy: -122.558 Base-Backbone interact. energy: -0.145 local terms energy: -111.346155 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -604.827630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.827630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.827630 (E_RNA) where: Base-Base interactions energy: -442.791 where: short stacking energy: -173.998 Base-Backbone interact. energy: -0.289 local terms energy: -161.747056 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -47.469 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: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -593.669265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.669265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.669265 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.001 local terms energy: -157.773442 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -48.159 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: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -596.170102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.170102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.170102 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.041 local terms energy: -162.064812 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -590.736241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.736241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.736241 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.004 local terms energy: -159.753746 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -45.544 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: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -577.464678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.464678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.464678 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.000 local terms energy: -162.909414 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -561.572037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.572037 (E_RNA) where: Base-Base interactions energy: -422.251 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.333 local terms energy: -138.987809 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.219 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -547.399812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.399812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.399812 (E_RNA) where: Base-Base interactions energy: -411.048 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.066 local terms energy: -136.755276 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -558.298632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.298632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.298632 (E_RNA) where: Base-Base interactions energy: -406.555 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.630 local terms energy: -151.113079 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -49.337 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: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -539.612084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.612084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.612084 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.135 local terms energy: -136.170428 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -23.365 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -401.783853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.783853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.783853 (E_RNA) where: Base-Base interactions energy: -296.342 where: short stacking energy: -130.175 Base-Backbone interact. energy: 0.150 local terms energy: -105.591953 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -29.723 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: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -616.491416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.491416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.491416 (E_RNA) where: Base-Base interactions energy: -447.616 where: short stacking energy: -177.103 Base-Backbone interact. energy: -0.000 local terms energy: -168.875260 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -602.105778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.105778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105778 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -176.611 Base-Backbone interact. energy: -0.183 local terms energy: -161.429055 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.505 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: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -588.838075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.838075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.838075 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -172.602 Base-Backbone interact. energy: 0.576 local terms energy: -153.704515 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.338 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: 384 Temperature: 1.050000 Total energy: -586.247818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.247818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.247818 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.622 local terms energy: -156.917372 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -559.077148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.077148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.077148 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.463 local terms energy: -142.464529 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -41.252 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: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -563.803634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.803634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.803634 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.005 local terms energy: -146.168258 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -45.611 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: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -562.036044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.036044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036044 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.250 local terms energy: -150.631314 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -550.108279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.108279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.108279 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.011 local terms energy: -152.146888 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -542.023831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.023831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.023831 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.138 local terms energy: -127.324192 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -24.019 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: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -404.620293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.620293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.620293 (E_RNA) where: Base-Base interactions energy: -281.654 where: short stacking energy: -124.576 Base-Backbone interact. energy: -0.240 local terms energy: -122.725642 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -612.998558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.998558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.998558 (E_RNA) where: Base-Base interactions energy: -441.813 where: short stacking energy: -174.521 Base-Backbone interact. energy: -0.001 local terms energy: -171.183867 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.054 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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -590.915394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.915394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.915394 (E_RNA) where: Base-Base interactions energy: -431.957 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.278 local terms energy: -158.680780 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.347 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -592.929899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.929899 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -170.077 Base-Backbone interact. energy: -0.168 local terms energy: -156.908125 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -583.291984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.291984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.291984 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.243 local terms energy: -157.141446 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -581.736691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.736691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.736691 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -173.677 Base-Backbone interact. energy: -0.679 local terms energy: -150.526278 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -23.972 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: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -559.882728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.882728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.882728 (E_RNA) where: Base-Base interactions energy: -414.607 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.002 local terms energy: -145.463761 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -24.491 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: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -550.650549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.650549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.650549 (E_RNA) where: Base-Base interactions energy: -406.808 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.012 local terms energy: -143.830068 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -38.450 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -558.772348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.772348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772348 (E_RNA) where: Base-Base interactions energy: -404.934 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.369 local terms energy: -153.469136 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -46.482 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: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -545.889743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.889743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.889743 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -161.608 Base-Backbone interact. energy: 0.467 local terms energy: -141.273930 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -418.916540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.916540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.916540 (E_RNA) where: Base-Base interactions energy: -291.774 where: short stacking energy: -118.063 Base-Backbone interact. energy: -0.369 local terms energy: -126.773030 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -27.966 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: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -611.203901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.203901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.203901 (E_RNA) where: Base-Base interactions energy: -449.036 where: short stacking energy: -175.991 Base-Backbone interact. energy: -0.000 local terms energy: -162.167762 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -595.488871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.488871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.488871 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.010 local terms energy: -163.419922 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -25.346 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: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -588.708636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.708636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.708636 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -173.156 Base-Backbone interact. energy: -1.049 local terms energy: -153.846394 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -580.014859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.014859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.014859 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.346 local terms energy: -152.864205 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -571.401619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.401619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.401619 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.043 local terms energy: -147.558996 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -17.731 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: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -571.754754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.754754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.754754 (E_RNA) where: Base-Base interactions energy: -419.140 where: short stacking energy: -167.285 Base-Backbone interact. energy: -1.317 local terms energy: -151.298115 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -46.652 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: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -560.837179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.837179 (E_RNA) where: Base-Base interactions energy: -423.733 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.043 local terms energy: -137.061217 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -41.846 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: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -550.653393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.653393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.653393 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.608 local terms energy: -141.551690 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -534.113599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.113599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.113599 (E_RNA) where: Base-Base interactions energy: -396.866 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.261 local terms energy: -137.641181 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -403.171950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.171950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.171950 (E_RNA) where: Base-Base interactions energy: -288.843 where: short stacking energy: -113.625 Base-Backbone interact. energy: -0.972 local terms energy: -113.356954 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -24.230 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: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -604.885618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.885618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.885618 (E_RNA) where: Base-Base interactions energy: -446.570 where: short stacking energy: -177.155 Base-Backbone interact. energy: -0.042 local terms energy: -158.274529 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -28.154 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: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -605.349796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.349796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.349796 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.003 local terms energy: -166.339071 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -50.122 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -586.116735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.116735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.116735 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.043 local terms energy: -153.811850 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -588.664550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.664550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.664550 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -171.549 Base-Backbone interact. energy: 2.229 local terms energy: -159.044579 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -21.642 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: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -580.565489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.565489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.565489 (E_RNA) where: Base-Base interactions energy: -421.192 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.001 local terms energy: -159.372481 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -571.051511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.051511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.051511 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.292 local terms energy: -160.467202 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -26.826 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: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -549.011159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.011159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.011159 (E_RNA) where: Base-Base interactions energy: -400.052 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.176 local terms energy: -148.783711 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -19.346 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: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -552.078921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.078921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.078921 (E_RNA) where: Base-Base interactions energy: -404.047 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.046 local terms energy: -147.985919 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -43.839 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -546.043732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.043732 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.006 local terms energy: -144.645460 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -395.079211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.079211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.079211 (E_RNA) where: Base-Base interactions energy: -275.438 where: short stacking energy: -105.460 Base-Backbone interact. energy: -0.144 local terms energy: -119.497800 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -26.619 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: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -606.030921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.030921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.030921 (E_RNA) where: Base-Base interactions energy: -441.936 where: short stacking energy: -176.063 Base-Backbone interact. energy: -0.001 local terms energy: -165.314201 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.635 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: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -603.637709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.637709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.637709 (E_RNA) where: Base-Base interactions energy: -435.363 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.280 local terms energy: -169.277548 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -591.397223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.397223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.397223 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.049 local terms energy: -155.062787 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -25.933 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: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -584.517683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.517683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.517683 (E_RNA) where: Base-Base interactions energy: -430.449 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.001 local terms energy: -155.765879 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -48.396 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: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -588.541613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.541613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.541613 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -173.815 Base-Backbone interact. energy: -0.399 local terms energy: -159.310832 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -561.537828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.537828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.537828 (E_RNA) where: Base-Base interactions energy: -416.023 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.001 local terms energy: -147.604695 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -21.139 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: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -560.589359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.589359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.589359 (E_RNA) where: Base-Base interactions energy: -409.257 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.500 local terms energy: -150.832015 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -23.871 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: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -539.584600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.584600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.584600 (E_RNA) where: Base-Base interactions energy: -402.007 where: short stacking energy: -148.995 Base-Backbone interact. energy: -0.011 local terms energy: -137.566535 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -544.138116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.138116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.138116 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -152.294 Base-Backbone interact. energy: -1.044 local terms energy: -146.228505 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -44.922 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: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -398.984247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.984247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.984247 (E_RNA) where: Base-Base interactions energy: -288.190 where: short stacking energy: -120.683 Base-Backbone interact. energy: -0.587 local terms energy: -110.207049 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -30.476 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: 389 Temperature: 0.900000 Total energy: -606.341431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.341431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.341431 (E_RNA) where: Base-Base interactions energy: -442.481 where: short stacking energy: -174.555 Base-Backbone interact. energy: 0.400 local terms energy: -164.919484 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -606.825270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.825270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.825270 (E_RNA) where: Base-Base interactions energy: -436.440 where: short stacking energy: -173.207 Base-Backbone interact. energy: -0.002 local terms energy: -170.382825 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -591.974715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.974715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974715 (E_RNA) where: Base-Base interactions energy: -432.615 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.027 local terms energy: -159.332753 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -587.737199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.737199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.737199 (E_RNA) where: Base-Base interactions energy: -430.871 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.000 local terms energy: -156.865692 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -577.909526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.909526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.909526 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.487 local terms energy: -160.473323 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -22.190 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: 4.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -556.188439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.188439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.188439 (E_RNA) where: Base-Base interactions energy: -416.248 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.177 local terms energy: -141.253628 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -554.831155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.831155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.831155 (E_RNA) where: Base-Base interactions energy: -416.572 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.044 local terms energy: -138.215094 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -24.167 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: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -569.563649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.563649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.563649 (E_RNA) where: Base-Base interactions energy: -421.511 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.619 local terms energy: -147.574490 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -533.769697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.769697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.769697 (E_RNA) where: Base-Base interactions energy: -408.162 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.245 local terms energy: -125.362192 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -41.356 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: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -393.631477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.631477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.631477 (E_RNA) where: Base-Base interactions energy: -284.292 where: short stacking energy: -109.854 Base-Backbone interact. energy: 1.736 local terms energy: -111.075316 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -609.854139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.854139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.854139 (E_RNA) where: Base-Base interactions energy: -445.237 where: short stacking energy: -176.835 Base-Backbone interact. energy: -0.360 local terms energy: -164.256894 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -48.573 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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -599.718970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.718970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.718970 (E_RNA) where: Base-Base interactions energy: -437.486 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.589 local terms energy: -161.643698 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -594.486781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.486781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.486781 (E_RNA) where: Base-Base interactions energy: -434.464 where: short stacking energy: -169.788 Base-Backbone interact. energy: 1.372 local terms energy: -161.394378 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -47.222 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: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -579.157621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.157621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.157621 (E_RNA) where: Base-Base interactions energy: -435.565 where: short stacking energy: -169.258 Base-Backbone interact. energy: 0.976 local terms energy: -144.568004 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -21.719 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: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -581.332075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.332075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.332075 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.000 local terms energy: -156.876625 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.231 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: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -562.036482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.036482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036482 (E_RNA) where: Base-Base interactions energy: -417.013 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.007 local terms energy: -145.016669 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -24.199 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: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -559.832112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.832112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.832112 (E_RNA) where: Base-Base interactions energy: -420.018 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.063 local terms energy: -139.751568 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -22.173 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -556.456074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.456074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.456074 (E_RNA) where: Base-Base interactions energy: -410.722 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.033 local terms energy: -145.701197 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -48.043 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -523.830123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.830123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.830123 (E_RNA) where: Base-Base interactions energy: -394.280 where: short stacking energy: -147.737 Base-Backbone interact. energy: -0.282 local terms energy: -129.533040 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -383.359442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.359442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.359442 (E_RNA) where: Base-Base interactions energy: -271.205 where: short stacking energy: -112.763 Base-Backbone interact. energy: -0.441 local terms energy: -111.712589 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -26.921 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: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -622.196870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.196870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.196870 (E_RNA) where: Base-Base interactions energy: -451.527 where: short stacking energy: -180.494 Base-Backbone interact. energy: 1.256 local terms energy: -173.452787 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -51.372 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: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -591.658426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.658426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.658426 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.043 local terms energy: -156.147973 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -583.107597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.107597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107597 (E_RNA) where: Base-Base interactions energy: -440.391 where: short stacking energy: -176.356 Base-Backbone interact. energy: -0.005 local terms energy: -142.711220 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -589.142596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.142596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.142596 (E_RNA) where: Base-Base interactions energy: -430.529 where: short stacking energy: -172.570 Base-Backbone interact. energy: -0.013 local terms energy: -158.600611 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -49.312 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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -576.280911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.280911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.280911 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.001 local terms energy: -151.405103 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -565.698456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.698456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.698456 (E_RNA) where: Base-Base interactions energy: -408.078 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.043 local terms energy: -157.708815 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -23.152 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: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -560.000673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.000673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.000673 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.222 local terms energy: -153.329950 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -25.979 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -558.493356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.493356 (E_RNA) where: Base-Base interactions energy: -420.173 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.003 local terms energy: -138.317782 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -546.650753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.650753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.650753 (E_RNA) where: Base-Base interactions energy: -407.851 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.632 local terms energy: -138.483358 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -18.202 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: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -402.467546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.467546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.467546 (E_RNA) where: Base-Base interactions energy: -288.973 where: short stacking energy: -119.856 Base-Backbone interact. energy: -0.307 local terms energy: -113.187987 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -611.906434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.906434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.906434 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.054 local terms energy: -171.958720 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -602.368480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.368480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.368480 (E_RNA) where: Base-Base interactions energy: -440.764 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.005 local terms energy: -165.792772 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -29.998 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: 4.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -608.922904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.922904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.922904 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -178.199 Base-Backbone interact. energy: -0.126 local terms energy: -171.308699 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -588.035646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.035646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.035646 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.001 local terms energy: -152.994104 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -18.265 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -563.238776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.238776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.238776 (E_RNA) where: Base-Base interactions energy: -421.555 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.262 local terms energy: -141.421786 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -42.211 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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -566.521685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.521685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.521685 (E_RNA) where: Base-Base interactions energy: -414.973 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.243 local terms energy: -153.011718 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.193 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: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -571.089875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.089875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.089875 (E_RNA) where: Base-Base interactions energy: -420.144 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.281 local terms energy: -150.664491 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.092 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: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -546.824062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.824062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.824062 (E_RNA) where: Base-Base interactions energy: -402.126 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.279 local terms energy: -144.419097 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -526.138946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.138946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.138946 (E_RNA) where: Base-Base interactions energy: -393.490 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.313 local terms energy: -132.630919 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -396.024874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.024874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.024874 (E_RNA) where: Base-Base interactions energy: -286.280 where: short stacking energy: -111.634 Base-Backbone interact. energy: -0.753 local terms energy: -108.992222 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -610.578021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.578021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.578021 (E_RNA) where: Base-Base interactions energy: -445.812 where: short stacking energy: -176.851 Base-Backbone interact. energy: -0.042 local terms energy: -164.723924 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -25.791 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: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -602.372166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.372166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372166 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -177.991 Base-Backbone interact. energy: -0.410 local terms energy: -159.195792 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -589.560668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.560668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560668 (E_RNA) where: Base-Base interactions energy: -434.246 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.124 local terms energy: -155.286695 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -586.705586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.705586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705586 (E_RNA) where: Base-Base interactions energy: -433.326 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.000 local terms energy: -154.154364 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -18.846 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: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -578.593760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.593760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.593760 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.657 local terms energy: -153.103395 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -45.631 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: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -570.014370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.014370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.014370 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.001 local terms energy: -158.173856 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -25.680 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -553.845957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.845957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.845957 (E_RNA) where: Base-Base interactions energy: -412.376 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.003 local terms energy: -141.466811 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -46.055 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: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -562.541426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.541426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.541426 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.284 local terms energy: -139.864257 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -48.808 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: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -525.677391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.677391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.677391 (E_RNA) where: Base-Base interactions energy: -397.201 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.006 local terms energy: -128.470560 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -15.831 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: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -394.225051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.225051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.225051 (E_RNA) where: Base-Base interactions energy: -279.887 where: short stacking energy: -111.048 Base-Backbone interact. energy: -0.050 local terms energy: -114.288066 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -600.231505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.231505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231505 (E_RNA) where: Base-Base interactions energy: -436.641 where: short stacking energy: -171.609 Base-Backbone interact. energy: -0.098 local terms energy: -163.492644 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -26.924 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: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -599.468887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.468887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.468887 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -172.455 Base-Backbone interact. energy: -0.001 local terms energy: -166.057579 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -584.249753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.249753 (E_RNA) where: Base-Base interactions energy: -427.467 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.673 local terms energy: -156.110166 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -48.426 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: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -575.623290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.623290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.623290 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.144 local terms energy: -154.000026 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -572.904322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.904322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.904322 (E_RNA) where: Base-Base interactions energy: -429.547 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.003 local terms energy: -143.353939 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -569.721876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.721876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.721876 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -173.781 Base-Backbone interact. energy: -0.005 local terms energy: -142.443665 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -49.863 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -566.938180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.938180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.938180 (E_RNA) where: Base-Base interactions energy: -417.596 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.001 local terms energy: -149.567646 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -539.372661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.372661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.372661 (E_RNA) where: Base-Base interactions energy: -402.506 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.032 local terms energy: -136.835548 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -39.885 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: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -530.541658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.541658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.541658 (E_RNA) where: Base-Base interactions energy: -400.942 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.001 local terms energy: -130.950944 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -43.611 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: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -389.561043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.561043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.561043 (E_RNA) where: Base-Base interactions energy: -270.235 where: short stacking energy: -104.385 Base-Backbone interact. energy: -0.747 local terms energy: -118.578997 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -599.542700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.542700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.542700 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.025 local terms energy: -160.748151 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -611.618467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.618467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.618467 (E_RNA) where: Base-Base interactions energy: -444.954 where: short stacking energy: -181.060 Base-Backbone interact. energy: -0.003 local terms energy: -166.661704 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -27.149 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: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -589.896593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.896593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896593 (E_RNA) where: Base-Base interactions energy: -434.871 where: short stacking energy: -175.794 Base-Backbone interact. energy: -0.379 local terms energy: -154.646609 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -22.107 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: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -583.710285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.710285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.710285 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.053 local terms energy: -152.113457 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -46.152 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: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -581.754273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.754273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754273 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -174.437 Base-Backbone interact. energy: -0.614 local terms energy: -151.365469 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -564.700625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.700625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.700625 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.043 local terms energy: -140.090112 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.667 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: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -567.776118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.776118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.776118 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.003 local terms energy: -143.249479 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -539.284485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.284485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.284485 (E_RNA) where: Base-Base interactions energy: -404.854 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.400 local terms energy: -134.213215 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -503.321949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.321949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.321949 (E_RNA) where: Base-Base interactions energy: -374.710 where: short stacking energy: -139.439 Base-Backbone interact. energy: -0.236 local terms energy: -128.375484 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -34.408 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: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -404.755492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.755492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.755492 (E_RNA) where: Base-Base interactions energy: -273.334 where: short stacking energy: -110.291 Base-Backbone interact. energy: -0.575 local terms energy: -130.846766 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -33.998 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: 396 Temperature: 0.900000 Total energy: -604.736619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.736619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.736619 (E_RNA) where: Base-Base interactions energy: -435.454 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.104 local terms energy: -169.177996 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.790 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: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -590.055631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.055631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.055631 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.002 local terms energy: -160.790049 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -47.109 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: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -580.729491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.729491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.729491 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.005 local terms energy: -152.481902 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -49.716 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -585.420199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.420199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.420199 (E_RNA) where: Base-Base interactions energy: -431.672 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.157 local terms energy: -153.591162 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -574.353305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.353305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.353305 (E_RNA) where: Base-Base interactions energy: -431.424 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.167 local terms energy: -142.763068 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -45.161 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: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -560.738436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.738436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.738436 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -159.983 Base-Backbone interact. energy: 0.601 local terms energy: -149.514663 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -41.918 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: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -555.673521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.673521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.673521 (E_RNA) where: Base-Base interactions energy: -419.725 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.163 local terms energy: -135.966337 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -543.970670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.970670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.970670 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.802 local terms energy: -133.626483 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -531.139847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.139847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.139847 (E_RNA) where: Base-Base interactions energy: -401.185 where: short stacking energy: -151.727 Base-Backbone interact. energy: 1.789 local terms energy: -131.918929 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -378.762795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.762795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.762795 (E_RNA) where: Base-Base interactions energy: -278.797 where: short stacking energy: -107.736 Base-Backbone interact. energy: -0.271 local terms energy: -99.694396 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -23.699 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: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -604.561049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.561049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561049 (E_RNA) where: Base-Base interactions energy: -445.194 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.000 local terms energy: -162.378710 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -25.100 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: 3.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -603.609434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.609434 (E_RNA) where: Base-Base interactions energy: -443.660 where: short stacking energy: -174.592 Base-Backbone interact. energy: -0.000 local terms energy: -159.949223 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -20.159 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: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -575.566102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.566102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.566102 (E_RNA) where: Base-Base interactions energy: -420.378 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.043 local terms energy: -155.145065 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -586.271036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.271036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.271036 (E_RNA) where: Base-Base interactions energy: -425.648 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.348 local terms energy: -160.274775 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -26.114 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: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -579.069563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.069563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.069563 (E_RNA) where: Base-Base interactions energy: -432.277 where: short stacking energy: -173.809 Base-Backbone interact. energy: -1.330 local terms energy: -145.462801 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -12.943 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: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -572.440585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.440585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440585 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.017 local terms energy: -155.865166 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -546.215878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.215878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.215878 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.710 local terms energy: -131.420500 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -534.047105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.047105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.047105 (E_RNA) where: Base-Base interactions energy: -388.928 where: short stacking energy: -152.821 Base-Backbone interact. energy: -1.677 local terms energy: -143.441825 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -38.538 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: 397 Temperature: 1.300000 Total energy: -535.211759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.211759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.211759 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.284 local terms energy: -138.534867 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -23.355 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -386.992884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.992884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.992884 (E_RNA) where: Base-Base interactions energy: -275.179 where: short stacking energy: -109.001 Base-Backbone interact. energy: -0.230 local terms energy: -111.584178 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -24.712 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: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -614.487558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.487558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.487558 (E_RNA) where: Base-Base interactions energy: -439.178 where: short stacking energy: -179.012 Base-Backbone interact. energy: -0.290 local terms energy: -175.019045 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -27.764 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: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -591.994598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.994598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.994598 (E_RNA) where: Base-Base interactions energy: -426.121 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.005 local terms energy: -166.037365 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -26.950 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: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -587.009183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.009183 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -174.302 Base-Backbone interact. energy: -0.001 local terms energy: -154.259795 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -46.201 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: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -570.346170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.346170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346170 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.399 local terms energy: -134.183563 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -569.414551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.414551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.414551 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.683 local terms energy: -156.550194 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -564.650273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.650273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.650273 (E_RNA) where: Base-Base interactions energy: -415.845 where: short stacking energy: -159.556 Base-Backbone interact. energy: -1.161 local terms energy: -147.644758 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -539.524739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.524739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.524739 (E_RNA) where: Base-Base interactions energy: -406.753 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.012 local terms energy: -132.760052 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -541.588523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.588523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.588523 (E_RNA) where: Base-Base interactions energy: -408.673 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.076 local terms energy: -135.333629 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -535.507584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.507584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.507584 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.288 local terms energy: -136.262899 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -19.060 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: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -403.607987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.607987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.607987 (E_RNA) where: Base-Base interactions energy: -290.835 where: short stacking energy: -119.815 Base-Backbone interact. energy: -0.274 local terms energy: -112.498422 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -25.767 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: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -621.395910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.395910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.395910 (E_RNA) where: Base-Base interactions energy: -449.537 where: short stacking energy: -180.870 Base-Backbone interact. energy: -0.000 local terms energy: -171.858879 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -598.115661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.115661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.115661 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.004 local terms energy: -166.289397 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -586.812010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.812010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.812010 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.012 local terms energy: -160.467887 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -580.996772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.996772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996772 (E_RNA) where: Base-Base interactions energy: -422.002 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.003 local terms energy: -158.991422 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -20.647 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: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -560.342512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.342512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.342512 (E_RNA) where: Base-Base interactions energy: -412.371 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.283 local terms energy: -147.688718 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -17.576 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: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -563.720778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.720778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.720778 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.359 local terms energy: -147.128403 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -20.836 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: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -553.948315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.948315 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.109 local terms energy: -131.408144 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -558.967634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.967634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.967634 (E_RNA) where: Base-Base interactions energy: -413.284 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.282 local terms energy: -145.400986 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -20.207 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -545.408770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.408770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408770 (E_RNA) where: Base-Base interactions energy: -405.831 where: short stacking energy: -160.637 Base-Backbone interact. energy: 1.330 local terms energy: -143.015657 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -406.473335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.473335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.473335 (E_RNA) where: Base-Base interactions energy: -295.963 where: short stacking energy: -121.196 Base-Backbone interact. energy: -0.452 local terms energy: -110.058986 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -605.346731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.346731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.346731 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -177.632 Base-Backbone interact. energy: -0.002 local terms energy: -167.846510 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -23.962 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -600.669547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.669547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.669547 (E_RNA) where: Base-Base interactions energy: -436.515 where: short stacking energy: -176.788 Base-Backbone interact. energy: -0.042 local terms energy: -164.112157 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -593.941612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.941612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.941612 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.803 local terms energy: -157.215525 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -579.548638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.548638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.548638 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -173.787 Base-Backbone interact. energy: 0.498 local terms energy: -153.369924 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -557.771825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.771825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771825 (E_RNA) where: Base-Base interactions energy: -411.033 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.870 local terms energy: -146.233587 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -19.832 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: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -571.004438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.004438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.004438 (E_RNA) where: Base-Base interactions energy: -425.129 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.165 local terms energy: -145.710478 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -44.777 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: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -559.814178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.814178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.814178 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.278 local terms energy: -146.919058 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -21.613 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: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -544.586935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.586935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.586935 (E_RNA) where: Base-Base interactions energy: -407.434 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.001 local terms energy: -137.152144 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -13.575 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: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -538.649873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.649873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.649873 (E_RNA) where: Base-Base interactions energy: -405.592 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.095 local terms energy: -132.962478 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -45.935 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -405.626011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.626011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.626011 (E_RNA) where: Base-Base interactions energy: -287.786 where: short stacking energy: -118.565 Base-Backbone interact. energy: -0.212 local terms energy: -119.673111 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -607.325968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.325968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.325968 (E_RNA) where: Base-Base interactions energy: -438.445 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.228 local terms energy: -168.652692 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -21.930 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -594.944378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.944378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.944378 (E_RNA) where: Base-Base interactions energy: -434.926 where: short stacking energy: -173.735 Base-Backbone interact. energy: -0.465 local terms energy: -159.552911 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -585.515307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.515307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.515307 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.052 local terms energy: -154.970992 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -51.049 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: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -579.398858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.398858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.398858 (E_RNA) where: Base-Base interactions energy: -432.788 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.304 local terms energy: -146.677261 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -20.286 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: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -572.802084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.802084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.802084 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -162.515 Base-Backbone interact. energy: 0.053 local terms energy: -150.943280 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -44.581 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -571.967273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.967273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.967273 (E_RNA) where: Base-Base interactions energy: -424.453 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.042 local terms energy: -147.472316 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -47.482 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: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -552.483605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.483605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.483605 (E_RNA) where: Base-Base interactions energy: -401.522 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.059 local terms energy: -150.901952 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -20.916 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: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -538.811630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.811630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.811630 (E_RNA) where: Base-Base interactions energy: -404.007 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.301 local terms energy: -135.602072 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -558.201216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.201216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.201216 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.058 local terms energy: -145.807335 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -43.284 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: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -392.236896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.236896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.236896 (E_RNA) where: Base-Base interactions energy: -275.831 where: short stacking energy: -112.656 Base-Backbone interact. energy: -0.269 local terms energy: -116.136843 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -21.693 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: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -594.187916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.187916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.187916 (E_RNA) where: Base-Base interactions energy: -435.317 where: short stacking energy: -172.080 Base-Backbone interact. energy: -1.235 local terms energy: -157.635843 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -46.410 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: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -609.177628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.177628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.177628 (E_RNA) where: Base-Base interactions energy: -446.938 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.002 local terms energy: -162.237183 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -50.111 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: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -584.266112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.266112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.266112 (E_RNA) where: Base-Base interactions energy: -424.216 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.016 local terms energy: -160.034650 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -45.504 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: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -581.499304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.499304 (E_RNA) where: Base-Base interactions energy: -433.559 where: short stacking energy: -176.168 Base-Backbone interact. energy: -0.000 local terms energy: -147.940066 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -49.226 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: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -577.586404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.586404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.586404 (E_RNA) where: Base-Base interactions energy: -426.911 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.002 local terms energy: -150.673411 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -46.019 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: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -565.538860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.538860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.538860 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.111 local terms energy: -148.443504 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -547.846511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.846511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.846511 (E_RNA) where: Base-Base interactions energy: -402.045 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.626 local terms energy: -145.271179 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -545.046160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.046160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.046160 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.410 local terms energy: -146.438468 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -24.885 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: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -536.601278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.601278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.601278 (E_RNA) where: Base-Base interactions energy: -400.048 where: short stacking energy: -151.544 Base-Backbone interact. energy: -0.162 local terms energy: -137.256831 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -403.896480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.896480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.896480 (E_RNA) where: Base-Base interactions energy: -277.520 where: short stacking energy: -122.669 Base-Backbone interact. energy: 0.123 local terms energy: -126.499163 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -33.678 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: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -598.369363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.369363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.369363 (E_RNA) where: Base-Base interactions energy: -438.507 where: short stacking energy: -177.897 Base-Backbone interact. energy: -0.226 local terms energy: -159.636907 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -593.063454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.063454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.063454 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.642 local terms energy: -160.172104 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -593.128827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.128827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.128827 (E_RNA) where: Base-Base interactions energy: -427.524 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.001 local terms energy: -165.603152 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -47.159 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -574.855819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.855819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.855819 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -169.615 Base-Backbone interact. energy: -0.006 local terms energy: -147.961419 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -568.796042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.796042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.796042 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.050 local terms energy: -154.180738 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -23.155 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: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -563.069429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.069429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.069429 (E_RNA) where: Base-Base interactions energy: -413.153 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.008 local terms energy: -149.908289 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -48.803 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: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -564.905964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.905964 (E_RNA) where: Base-Base interactions energy: -423.546 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.068 local terms energy: -141.291617 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -544.846907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.846907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.846907 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.003 local terms energy: -129.585596 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -40.894 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -539.273665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.273665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.273665 (E_RNA) where: Base-Base interactions energy: -398.281 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.047 local terms energy: -140.945220 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -45.442 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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -390.190620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.190620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.190620 (E_RNA) where: Base-Base interactions energy: -278.593 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.346 local terms energy: -111.252115 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -28.353 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: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -606.891930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.891930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.891930 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -174.503 Base-Backbone interact. energy: -0.250 local terms energy: -166.590344 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -595.382837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.382837 (E_RNA) where: Base-Base interactions energy: -441.323 where: short stacking energy: -174.503 Base-Backbone interact. energy: -0.003 local terms energy: -154.056788 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -51.039 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: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -591.772761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.772761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.772761 (E_RNA) where: Base-Base interactions energy: -430.398 where: short stacking energy: -173.008 Base-Backbone interact. energy: -0.001 local terms energy: -161.373484 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.990 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: 404 Temperature: 1.050000 Total energy: -575.014103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.014103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.014103 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.280 local terms energy: -148.296579 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -568.909123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.909123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909123 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.396 local terms energy: -145.785302 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -562.181419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.181419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.181419 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.015 local terms energy: -140.348822 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -547.077127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.077127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.077127 (E_RNA) where: Base-Base interactions energy: -410.576 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.059 local terms energy: -136.441699 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -41.195 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: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -539.922262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.922262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.922262 (E_RNA) where: Base-Base interactions energy: -404.755 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.175 local terms energy: -134.992539 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -544.824680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.824680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.824680 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.005 local terms energy: -137.688407 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -45.291 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: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -415.424778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.424778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.424778 (E_RNA) where: Base-Base interactions energy: -297.076 where: short stacking energy: -128.128 Base-Backbone interact. energy: -0.715 local terms energy: -117.633758 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -31.936 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: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -605.874534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.874534 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.148 local terms energy: -169.875026 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.476 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: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -598.047206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.047206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.047206 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -174.318 Base-Backbone interact. energy: -0.571 local terms energy: -169.597894 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -587.550070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.550070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550070 (E_RNA) where: Base-Base interactions energy: -427.170 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.350 local terms energy: -160.030091 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -50.128 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: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -579.329591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.329591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.329591 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.002 local terms energy: -152.417332 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -45.390 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: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -566.058727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.058727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.058727 (E_RNA) where: Base-Base interactions energy: -415.821 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.047 local terms energy: -150.190041 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -43.735 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: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -574.938940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.938940 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.376 local terms energy: -156.324999 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -568.545179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.545179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.545179 (E_RNA) where: Base-Base interactions energy: -419.871 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.077 local terms energy: -148.657087 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -538.291441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.291441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.291441 (E_RNA) where: Base-Base interactions energy: -405.692 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.564 local terms energy: -132.035149 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -40.840 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: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -559.376276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.376276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.376276 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.242 local terms energy: -146.213825 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.356 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: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -404.741125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.741125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.741125 (E_RNA) where: Base-Base interactions energy: -287.499 where: short stacking energy: -107.094 Base-Backbone interact. energy: -0.685 local terms energy: -116.623380 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -604.615094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.615094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.615094 (E_RNA) where: Base-Base interactions energy: -437.179 where: short stacking energy: -173.338 Base-Backbone interact. energy: -0.666 local terms energy: -166.770504 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -605.800230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.800230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.800230 (E_RNA) where: Base-Base interactions energy: -447.399 where: short stacking energy: -181.400 Base-Backbone interact. energy: -0.002 local terms energy: -158.858138 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -588.363355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.363355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.363355 (E_RNA) where: Base-Base interactions energy: -427.795 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.001 local terms energy: -160.567730 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -45.753 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: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -584.596782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.596782 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -178.510 Base-Backbone interact. energy: -0.006 local terms energy: -154.858543 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -17.569 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: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -577.535535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.535535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.535535 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.001 local terms energy: -157.677425 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -556.709617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.709617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.709617 (E_RNA) where: Base-Base interactions energy: -414.725 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.020 local terms energy: -141.964385 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -41.915 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: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -541.226507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.226507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.226507 (E_RNA) where: Base-Base interactions energy: -397.786 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.402 local terms energy: -143.038280 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -45.014 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: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -574.396035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.396035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.396035 (E_RNA) where: Base-Base interactions energy: -426.093 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.015 local terms energy: -148.288913 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -547.704537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.704537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.704537 (E_RNA) where: Base-Base interactions energy: -406.224 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.082 local terms energy: -141.664364 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -420.796811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.796811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.796811 (E_RNA) where: Base-Base interactions energy: -306.323 where: short stacking energy: -130.220 Base-Backbone interact. energy: -0.278 local terms energy: -114.638861 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -616.602741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.602741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.602741 (E_RNA) where: Base-Base interactions energy: -452.717 where: short stacking energy: -180.094 Base-Backbone interact. energy: -0.292 local terms energy: -163.593207 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -593.070491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.070491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.070491 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.001 local terms energy: -162.536014 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.270 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: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -596.925386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.925386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.925386 (E_RNA) where: Base-Base interactions energy: -439.860 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.156 local terms energy: -156.909552 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -23.815 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: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -601.454537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.454537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.454537 (E_RNA) where: Base-Base interactions energy: -438.299 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.043 local terms energy: -163.112816 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -574.594305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.594305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.594305 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.239 local terms energy: -149.969589 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -16.962 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: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -553.853795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.853795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.853795 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.001 local terms energy: -144.901043 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -557.513171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.513171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.513171 (E_RNA) where: Base-Base interactions energy: -405.248 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.005 local terms energy: -152.260592 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -19.657 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: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -555.721580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.721580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.721580 (E_RNA) where: Base-Base interactions energy: -405.758 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.037 local terms energy: -150.615716 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -553.168948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.168948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.168948 (E_RNA) where: Base-Base interactions energy: -410.089 where: short stacking energy: -154.330 Base-Backbone interact. energy: 0.643 local terms energy: -143.722900 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -48.724 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: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -406.470265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.470265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.470265 (E_RNA) where: Base-Base interactions energy: -283.512 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.126 local terms energy: -123.036938 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -607.578817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.578817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.578817 (E_RNA) where: Base-Base interactions energy: -439.609 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.518 local terms energy: -167.452573 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -50.361 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: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -602.802891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.802891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.802891 (E_RNA) where: Base-Base interactions energy: -442.829 where: short stacking energy: -174.176 Base-Backbone interact. energy: -0.005 local terms energy: -159.969786 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -591.354540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.354540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.354540 (E_RNA) where: Base-Base interactions energy: -432.851 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.477 local terms energy: -158.027113 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -48.156 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -584.059752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.059752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.059752 (E_RNA) where: Base-Base interactions energy: -425.539 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.124 local terms energy: -158.397191 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.842 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: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -561.293008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.293008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.293008 (E_RNA) where: Base-Base interactions energy: -413.776 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.002 local terms energy: -147.514780 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -577.712847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.712847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.712847 (E_RNA) where: Base-Base interactions energy: -422.676 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.086 local terms energy: -154.950480 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -19.831 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -575.043888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.043888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.043888 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.157 local terms energy: -150.889665 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -564.600457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.600457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.600457 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.005 local terms energy: -148.832776 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.792 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: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -552.884209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.884209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.884209 (E_RNA) where: Base-Base interactions energy: -410.201 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.180 local terms energy: -143.574036 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -420.398459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.398459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.398459 (E_RNA) where: Base-Base interactions energy: -311.542 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.655 local terms energy: -108.201351 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -614.035528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.035528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.035528 (E_RNA) where: Base-Base interactions energy: -445.880 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.032 local terms energy: -168.126057 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -594.787678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.787678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.787678 (E_RNA) where: Base-Base interactions energy: -441.554 where: short stacking energy: -173.452 Base-Backbone interact. energy: -0.002 local terms energy: -153.231895 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -585.222775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.222775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.222775 (E_RNA) where: Base-Base interactions energy: -428.531 where: short stacking energy: -170.819 Base-Backbone interact. energy: -1.017 local terms energy: -155.674361 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -23.678 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: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -580.884684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.884684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.884684 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.073 local terms energy: -157.694395 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -26.406 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: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -567.528110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.528110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.528110 (E_RNA) where: Base-Base interactions energy: -415.104 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.243 local terms energy: -152.914553 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -592.822221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.822221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.822221 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.681 local terms energy: -165.251661 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.965 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: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -530.064327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.064327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.064327 (E_RNA) where: Base-Base interactions energy: -391.260 where: short stacking energy: -153.170 Base-Backbone interact. energy: -0.985 local terms energy: -137.820129 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -541.208284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.208284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.208284 (E_RNA) where: Base-Base interactions energy: -403.591 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.032 local terms energy: -137.585171 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -16.184 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -542.663400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.663400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.663400 (E_RNA) where: Base-Base interactions energy: -402.132 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.577 local terms energy: -139.953993 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -16.404 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: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -399.278613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.278613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.278613 (E_RNA) where: Base-Base interactions energy: -293.322 where: short stacking energy: -115.577 Base-Backbone interact. energy: -0.235 local terms energy: -105.721935 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -24.586 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -599.641183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.641183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.641183 (E_RNA) where: Base-Base interactions energy: -443.055 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.046 local terms energy: -156.540398 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -24.128 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: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -597.602316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.602316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.602316 (E_RNA) where: Base-Base interactions energy: -433.979 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.123 local terms energy: -163.500225 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -598.584393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.584393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.584393 (E_RNA) where: Base-Base interactions energy: -430.769 where: short stacking energy: -171.827 Base-Backbone interact. energy: 0.118 local terms energy: -168.169762 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -579.059109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.059109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.059109 (E_RNA) where: Base-Base interactions energy: -417.183 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.050 local terms energy: -161.825997 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -44.522 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: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -567.536856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.536856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.536856 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.009 local terms energy: -136.625982 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -560.922216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.922216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.922216 (E_RNA) where: Base-Base interactions energy: -411.226 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.001 local terms energy: -149.845160 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -548.175390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.175390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.175390 (E_RNA) where: Base-Base interactions energy: -405.692 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.017 local terms energy: -142.466125 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -546.457296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.457296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.457296 (E_RNA) where: Base-Base interactions energy: -402.729 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.083 local terms energy: -143.644666 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -555.803520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.803520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803520 (E_RNA) where: Base-Base interactions energy: -410.800 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.246 local terms energy: -145.364936 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -381.222912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.222912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.222912 (E_RNA) where: Base-Base interactions energy: -282.383 where: short stacking energy: -114.562 Base-Backbone interact. energy: -0.041 local terms energy: -98.798383 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -22.707 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -603.429644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.429644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.429644 (E_RNA) where: Base-Base interactions energy: -440.912 where: short stacking energy: -175.095 Base-Backbone interact. energy: -0.218 local terms energy: -162.299636 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -48.329 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: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -594.903181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.903181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.903181 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -176.080 Base-Backbone interact. energy: -0.020 local terms energy: -164.690676 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -597.915258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.915258 (E_RNA) where: Base-Base interactions energy: -432.482 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.081 local terms energy: -165.352711 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -24.849 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: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -568.782975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.782975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.782975 (E_RNA) where: Base-Base interactions energy: -416.873 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.019 local terms energy: -152.060778 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -22.671 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: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -574.061784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.061784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.061784 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.042 local terms energy: -156.575039 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -25.304 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: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -565.627323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.627323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.627323 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.081 local terms energy: -146.249950 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -562.969292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.969292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969292 (E_RNA) where: Base-Base interactions energy: -421.189 where: short stacking energy: -161.453 Base-Backbone interact. energy: 1.432 local terms energy: -143.211645 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -550.615707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.615707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.615707 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.101 local terms energy: -148.358964 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -48.370 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: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -542.009336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.009336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.009336 (E_RNA) where: Base-Base interactions energy: -403.548 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.729 local terms energy: -137.732699 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -18.028 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -407.021968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.021968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.021968 (E_RNA) where: Base-Base interactions energy: -295.937 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.250 local terms energy: -110.835176 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -603.557836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.557836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.557836 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.003 local terms energy: -167.229318 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -46.541 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: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -597.306324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.306324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.306324 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.042 local terms energy: -160.235127 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -20.371 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: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -597.802382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.802382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.802382 (E_RNA) where: Base-Base interactions energy: -434.612 where: short stacking energy: -175.872 Base-Backbone interact. energy: -0.054 local terms energy: -163.136213 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -50.696 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: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -579.454336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.454336 (E_RNA) where: Base-Base interactions energy: -422.875 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.372 local terms energy: -156.207392 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -583.297741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.297741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.297741 (E_RNA) where: Base-Base interactions energy: -423.577 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.842 local terms energy: -158.947830 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -25.648 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: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -570.485956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.485956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.485956 (E_RNA) where: Base-Base interactions energy: -423.890 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.000 local terms energy: -146.596115 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -46.168 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: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -556.797564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.797564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.797564 (E_RNA) where: Base-Base interactions energy: -409.059 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.022 local terms energy: -147.716911 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -18.621 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -548.658798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.658798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.658798 (E_RNA) where: Base-Base interactions energy: -411.765 where: short stacking energy: -160.088 Base-Backbone interact. energy: 0.756 local terms energy: -137.649587 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.500 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: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -557.986112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.986112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986112 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.046 local terms energy: -147.029450 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.910 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -400.316562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.316562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.316562 (E_RNA) where: Base-Base interactions energy: -288.904 where: short stacking energy: -110.972 Base-Backbone interact. energy: -0.659 local terms energy: -110.753768 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -605.261858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.261858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.261858 (E_RNA) where: Base-Base interactions energy: -446.219 where: short stacking energy: -179.248 Base-Backbone interact. energy: -0.002 local terms energy: -159.039948 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -50.194 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: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -596.277811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.277811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.277811 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.126 local terms energy: -154.715599 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -23.754 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: 413 Temperature: 1.000000 Total energy: -589.420754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.420754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.420754 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -173.951 Base-Backbone interact. energy: -0.149 local terms energy: -157.461980 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.319 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: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -581.193831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.193831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.193831 (E_RNA) where: Base-Base interactions energy: -429.540 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.138 local terms energy: -151.515255 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -23.403 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: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -581.740936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.740936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.740936 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.191 local terms energy: -154.135473 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -45.674 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: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -567.749609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.749609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.749609 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -162.550 Base-Backbone interact. energy: 0.303 local terms energy: -144.629663 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -558.017632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.017632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.017632 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.017 local terms energy: -143.817240 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -47.055 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: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -556.326800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.326800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.326800 (E_RNA) where: Base-Base interactions energy: -409.670 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.046 local terms energy: -147.631567 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -534.558001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.558001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.558001 (E_RNA) where: Base-Base interactions energy: -396.883 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.004 local terms energy: -137.671217 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -47.220 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: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -409.040484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.040484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.040484 (E_RNA) where: Base-Base interactions energy: -292.241 where: short stacking energy: -116.857 Base-Backbone interact. energy: 0.510 local terms energy: -118.315316 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -606.820008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.820008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.820008 (E_RNA) where: Base-Base interactions energy: -444.869 where: short stacking energy: -178.800 Base-Backbone interact. energy: -0.001 local terms energy: -161.950488 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -51.183 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: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -589.483675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.483675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483675 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.281 local terms energy: -157.943217 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -592.680950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.680950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680950 (E_RNA) where: Base-Base interactions energy: -436.274 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.611 local terms energy: -155.796560 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.442 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: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -570.815232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.815232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.815232 (E_RNA) where: Base-Base interactions energy: -424.067 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.146 local terms energy: -146.602199 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -44.388 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: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -578.276444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.276444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.276444 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.136 local terms energy: -146.105012 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -46.464 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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -582.245955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.245955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.245955 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.285 local terms energy: -156.649001 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -46.141 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: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -575.410847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.410847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.410847 (E_RNA) where: Base-Base interactions energy: -422.075 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.516 local terms energy: -152.819491 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -43.247 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -546.510033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.510033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.510033 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.127 local terms energy: -141.522896 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -44.622 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: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -531.528231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.528231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.528231 (E_RNA) where: Base-Base interactions energy: -395.475 where: short stacking energy: -147.277 Base-Backbone interact. energy: -1.590 local terms energy: -134.463871 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -415.964494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.964494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.964494 (E_RNA) where: Base-Base interactions energy: -302.638 where: short stacking energy: -122.506 Base-Backbone interact. energy: -0.917 local terms energy: -113.044299 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -608.939158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.939158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.939158 (E_RNA) where: Base-Base interactions energy: -444.480 where: short stacking energy: -176.237 Base-Backbone interact. energy: -0.001 local terms energy: -164.458120 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.389 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: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -603.407043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.407043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.407043 (E_RNA) where: Base-Base interactions energy: -443.470 where: short stacking energy: -181.301 Base-Backbone interact. energy: -0.077 local terms energy: -159.859171 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -600.101265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.101265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.101265 (E_RNA) where: Base-Base interactions energy: -438.009 where: short stacking energy: -176.324 Base-Backbone interact. energy: -0.002 local terms energy: -162.090340 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -573.814955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.814955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814955 (E_RNA) where: Base-Base interactions energy: -423.913 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.254 local terms energy: -149.647597 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -20.111 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: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -580.275481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.275481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.275481 (E_RNA) where: Base-Base interactions energy: -424.873 where: short stacking energy: -174.599 Base-Backbone interact. energy: -0.002 local terms energy: -155.401103 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -23.376 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: 415 Temperature: 1.150000 Total energy: -575.775099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.775099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.775099 (E_RNA) where: Base-Base interactions energy: -417.212 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.280 local terms energy: -158.283460 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -48.973 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: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -552.860905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.860905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860905 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.002 local terms energy: -131.318663 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -45.691 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: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -539.286505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.286505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.286505 (E_RNA) where: Base-Base interactions energy: -412.565 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.161 local terms energy: -126.981707 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -10.388 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -550.450830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.450830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.450830 (E_RNA) where: Base-Base interactions energy: -407.960 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.045 local terms energy: -142.445238 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -19.594 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: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -392.346291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.346291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.346291 (E_RNA) where: Base-Base interactions energy: -275.146 where: short stacking energy: -114.796 Base-Backbone interact. energy: -0.586 local terms energy: -116.613660 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -608.083565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.083565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.083565 (E_RNA) where: Base-Base interactions energy: -434.052 where: short stacking energy: -174.929 Base-Backbone interact. energy: -0.531 local terms energy: -173.500984 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -50.356 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: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -608.560041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.560041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560041 (E_RNA) where: Base-Base interactions energy: -448.278 where: short stacking energy: -181.114 Base-Backbone interact. energy: -0.013 local terms energy: -160.269440 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -604.458798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.458798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.458798 (E_RNA) where: Base-Base interactions energy: -448.306 where: short stacking energy: -181.462 Base-Backbone interact. energy: -0.006 local terms energy: -156.145992 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -49.790 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: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -572.583430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.583430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583430 (E_RNA) where: Base-Base interactions energy: -425.806 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.343 local terms energy: -146.435075 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -45.615 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: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -570.877788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.877788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.877788 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.001 local terms energy: -146.890525 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -45.987 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: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -564.578494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.578494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.578494 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.518 local terms energy: -141.172402 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -547.474289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.474289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.474289 (E_RNA) where: Base-Base interactions energy: -407.856 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.031 local terms energy: -139.587252 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -43.136 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -555.931316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.931316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.931316 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.135 local terms energy: -137.010854 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -43.573 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: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -531.248632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.248632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.248632 (E_RNA) where: Base-Base interactions energy: -389.566 where: short stacking energy: -149.369 Base-Backbone interact. energy: -0.022 local terms energy: -141.661123 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -41.947 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: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -415.715694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.715694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.715694 (E_RNA) where: Base-Base interactions energy: -302.693 where: short stacking energy: -125.635 Base-Backbone interact. energy: -0.860 local terms energy: -112.162413 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -604.953644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.953644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.953644 (E_RNA) where: Base-Base interactions energy: -447.815 where: short stacking energy: -173.719 Base-Backbone interact. energy: -0.042 local terms energy: -157.797062 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -593.566887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.566887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.566887 (E_RNA) where: Base-Base interactions energy: -443.805 where: short stacking energy: -179.115 Base-Backbone interact. energy: -0.001 local terms energy: -149.761256 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -594.384554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.384554 (E_RNA) where: Base-Base interactions energy: -436.825 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.000 local terms energy: -157.559114 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -573.071223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.071223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.071223 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.294 local terms energy: -146.843414 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -46.102 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: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -575.685750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.685750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.685750 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.123 local terms energy: -153.172630 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.630 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: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -539.047885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.047885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.047885 (E_RNA) where: Base-Base interactions energy: -391.520 where: short stacking energy: -150.807 Base-Backbone interact. energy: -0.003 local terms energy: -147.524945 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -45.903 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -554.011355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.011355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.011355 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.437 local terms energy: -138.644232 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -45.210 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -548.562345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.562345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.562345 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.004 local terms energy: -133.684376 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -541.860313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.860313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.860313 (E_RNA) where: Base-Base interactions energy: -397.782 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.207 local terms energy: -143.871630 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -43.175 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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -410.856440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.856440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.856440 (E_RNA) where: Base-Base interactions energy: -302.527 where: short stacking energy: -123.549 Base-Backbone interact. energy: -0.020 local terms energy: -108.309237 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -598.371648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.371648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.371648 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -175.739 Base-Backbone interact. energy: -0.003 local terms energy: -164.885475 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -23.296 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -599.301281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.301281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.301281 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.239 local terms energy: -163.972561 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -586.143623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.143623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.143623 (E_RNA) where: Base-Base interactions energy: -427.915 where: short stacking energy: -173.408 Base-Backbone interact. energy: -0.243 local terms energy: -157.985007 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -584.221219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.221219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.221219 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.001 local terms energy: -152.140332 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -570.368021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.368021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.368021 (E_RNA) where: Base-Base interactions energy: -407.549 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.123 local terms energy: -162.840510 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -20.147 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: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -551.950014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.950014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950014 (E_RNA) where: Base-Base interactions energy: -415.037 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.045 local terms energy: -136.867907 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -548.102521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.102521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.102521 (E_RNA) where: Base-Base interactions energy: -403.210 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.507 local terms energy: -144.385027 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -25.281 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: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -538.487535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.487535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487535 (E_RNA) where: Base-Base interactions energy: -407.522 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.001 local terms energy: -131.492851 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -550.748902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.748902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.748902 (E_RNA) where: Base-Base interactions energy: -413.496 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.320 local terms energy: -136.933112 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -43.560 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: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -409.763410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.763410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.763410 (E_RNA) where: Base-Base interactions energy: -290.613 where: short stacking energy: -111.730 Base-Backbone interact. energy: -1.294 local terms energy: -117.855975 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -591.978156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.978156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.978156 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.075 local terms energy: -154.873323 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -604.757306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.757306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.757306 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.002 local terms energy: -164.141662 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -25.170 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -607.441740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.441740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.441740 (E_RNA) where: Base-Base interactions energy: -442.298 where: short stacking energy: -174.981 Base-Backbone interact. energy: -0.000 local terms energy: -165.875835 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -585.941895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.941895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.941895 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -176.487 Base-Backbone interact. energy: -0.004 local terms energy: -151.929912 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -21.179 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: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -577.231106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.231106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.231106 (E_RNA) where: Base-Base interactions energy: -418.867 where: short stacking energy: -169.721 Base-Backbone interact. energy: 0.462 local terms energy: -158.825956 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -548.328108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.328108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.328108 (E_RNA) where: Base-Base interactions energy: -408.093 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.001 local terms energy: -140.233899 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -42.713 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: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -536.360592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.360592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.360592 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.259 local terms energy: -132.174363 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -549.090493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.090493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.090493 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.015 local terms energy: -136.065714 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -47.680 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: 419 Temperature: 1.300000 Total energy: -542.979732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.979732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.979732 (E_RNA) where: Base-Base interactions energy: -391.524 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.043 local terms energy: -151.411901 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -45.964 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: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -422.386716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.386716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.386716 (E_RNA) where: Base-Base interactions energy: -299.446 where: short stacking energy: -126.340 Base-Backbone interact. energy: -0.536 local terms energy: -122.404433 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -30.680 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: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -603.642201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.642201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.642201 (E_RNA) where: Base-Base interactions energy: -441.573 where: short stacking energy: -178.417 Base-Backbone interact. energy: -0.001 local terms energy: -162.068210 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -20.514 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: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -592.892131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.892131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.892131 (E_RNA) where: Base-Base interactions energy: -440.568 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.575 local terms energy: -151.748800 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.011 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -571.291066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.291066 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.917 local terms energy: -151.892162 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -590.390215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.390215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.390215 (E_RNA) where: Base-Base interactions energy: -423.546 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.003 local terms energy: -166.842427 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -571.235126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.235126 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.134 local terms energy: -145.781342 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -562.780879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.780879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.780879 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -160.824 Base-Backbone interact. energy: 0.649 local terms energy: -146.727309 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -23.691 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -549.404480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.404480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.404480 (E_RNA) where: Base-Base interactions energy: -403.803 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.440 local terms energy: -145.161624 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -45.425 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: 420 Temperature: 1.250000 Total energy: -543.129246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.129246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.129246 (E_RNA) where: Base-Base interactions energy: -411.877 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.009 local terms energy: -131.243156 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -45.328 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: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -544.730742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.730742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.730742 (E_RNA) where: Base-Base interactions energy: -406.438 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.424 local terms energy: -137.868334 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -416.394709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.394709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.394709 (E_RNA) where: Base-Base interactions energy: -292.826 where: short stacking energy: -117.379 Base-Backbone interact. energy: -0.166 local terms energy: -123.402663 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -595.746648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.746648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.746648 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -174.037 Base-Backbone interact. energy: -0.575 local terms energy: -160.109934 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -595.848086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.848086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848086 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.201 local terms energy: -160.969486 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -22.229 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: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -580.184081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.184081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.184081 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.001 local terms energy: -156.343957 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -579.151894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.151894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.151894 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -176.308 Base-Backbone interact. energy: -0.002 local terms energy: -148.351029 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -48.323 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: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -594.926798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.926798 (E_RNA) where: Base-Base interactions energy: -428.239 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.240 local terms energy: -167.844656 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -569.621461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.621461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.621461 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.004 local terms energy: -148.543287 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -562.541356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.541356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.541356 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.007 local terms energy: -141.361564 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -546.409454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.409454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.409454 (E_RNA) where: Base-Base interactions energy: -407.411 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.376 local terms energy: -138.622545 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -39.692 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: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -547.276680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.276680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.276680 (E_RNA) where: Base-Base interactions energy: -399.454 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.157 local terms energy: -147.666533 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -24.961 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -426.501770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.501770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.501770 (E_RNA) where: Base-Base interactions energy: -293.295 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.511 local terms energy: -132.695873 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -600.589833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.589833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.589833 (E_RNA) where: Base-Base interactions energy: -444.124 where: short stacking energy: -177.822 Base-Backbone interact. energy: -0.000 local terms energy: -156.859100 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -591.830289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.830289 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.005 local terms energy: -157.089842 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -45.457 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: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -588.061370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.061370 (E_RNA) where: Base-Base interactions energy: -439.766 where: short stacking energy: -176.851 Base-Backbone interact. energy: -0.001 local terms energy: -148.293661 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -45.387 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -580.533762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.533762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.533762 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.127 local terms energy: -153.923748 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -48.567 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: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -571.519725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.519725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.519725 (E_RNA) where: Base-Base interactions energy: -429.608 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.001 local terms energy: -141.911311 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -47.748 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: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -567.043901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.043901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.043901 (E_RNA) where: Base-Base interactions energy: -410.550 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.001 local terms energy: -156.493374 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -46.918 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: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -547.159444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.159444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.159444 (E_RNA) where: Base-Base interactions energy: -413.511 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.095 local terms energy: -133.553018 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -548.684563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.684563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.684563 (E_RNA) where: Base-Base interactions energy: -416.349 where: short stacking energy: -164.393 Base-Backbone interact. energy: 1.512 local terms energy: -133.847308 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -43.900 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -534.521785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.521785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.521785 (E_RNA) where: Base-Base interactions energy: -397.647 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.041 local terms energy: -136.833781 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -43.018 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: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -402.054975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.054975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.054975 (E_RNA) where: Base-Base interactions energy: -278.475 where: short stacking energy: -120.923 Base-Backbone interact. energy: -0.433 local terms energy: -123.146316 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -30.387 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: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -599.653142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.653142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.653142 (E_RNA) where: Base-Base interactions energy: -438.963 where: short stacking energy: -173.207 Base-Backbone interact. energy: -0.002 local terms energy: -161.481097 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -27.293 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: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -603.981415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.981415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.981415 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -177.194 Base-Backbone interact. energy: -0.654 local terms energy: -163.680216 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -580.658580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.658580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.658580 (E_RNA) where: Base-Base interactions energy: -430.174 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.003 local terms energy: -150.791550 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -23.920 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: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -582.492246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.492246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.492246 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.008 local terms energy: -153.056387 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.947 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: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -576.863906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.863906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863906 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.108 local terms energy: -151.766645 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -45.932 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: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -575.215659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.215659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.215659 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.089 local terms energy: -146.946257 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -43.043 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: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -561.357403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.357403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.357403 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.292 local terms energy: -141.021700 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -559.790503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.790503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.790503 (E_RNA) where: Base-Base interactions energy: -408.713 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.075 local terms energy: -151.002203 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -44.349 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: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -528.636195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.636195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.636195 (E_RNA) where: Base-Base interactions energy: -389.487 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.028 local terms energy: -139.121789 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -17.257 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -405.525119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.525119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.525119 (E_RNA) where: Base-Base interactions energy: -292.119 where: short stacking energy: -123.148 Base-Backbone interact. energy: -1.683 local terms energy: -111.723012 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -29.389 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: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -611.291484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.291484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.291484 (E_RNA) where: Base-Base interactions energy: -447.348 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.388 local terms energy: -164.214074 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -24.187 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: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -609.740739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.740739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.740739 (E_RNA) where: Base-Base interactions energy: -443.523 where: short stacking energy: -174.487 Base-Backbone interact. energy: -0.001 local terms energy: -166.216401 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -582.959223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.959223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.959223 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -175.310 Base-Backbone interact. energy: -0.280 local terms energy: -143.291193 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -24.525 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: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -585.308150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.308150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.308150 (E_RNA) where: Base-Base interactions energy: -428.697 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.018 local terms energy: -156.593186 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.422 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -571.839802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.839802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.839802 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.001 local terms energy: -153.593996 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -562.555529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.555529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.555529 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.015 local terms energy: -139.399489 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -44.636 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: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -565.259112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.259112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.259112 (E_RNA) where: Base-Base interactions energy: -417.819 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.001 local terms energy: -147.439004 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -47.312 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: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -537.085279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.085279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.085279 (E_RNA) where: Base-Base interactions energy: -414.168 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.025 local terms energy: -122.892030 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -48.720 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: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -557.678904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.678904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.678904 (E_RNA) where: Base-Base interactions energy: -410.208 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.445 local terms energy: -147.026068 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -47.196 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: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -410.015423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.015423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.015423 (E_RNA) where: Base-Base interactions energy: -291.227 where: short stacking energy: -118.186 Base-Backbone interact. energy: -1.137 local terms energy: -117.651142 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -29.720 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: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -604.372134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.372134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.372134 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -173.884 Base-Backbone interact. energy: -0.000 local terms energy: -162.469868 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -49.855 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: 425 Temperature: 0.950000 Total energy: -602.532135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.532135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.532135 (E_RNA) where: Base-Base interactions energy: -441.175 where: short stacking energy: -176.620 Base-Backbone interact. energy: -0.094 local terms energy: -161.263868 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -48.446 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: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -595.459501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.459501 (E_RNA) where: Base-Base interactions energy: -432.334 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.134 local terms energy: -162.991846 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -49.565 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: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -568.638654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.638654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.638654 (E_RNA) where: Base-Base interactions energy: -419.143 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.453 local terms energy: -149.050533 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -576.326009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.326009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326009 (E_RNA) where: Base-Base interactions energy: -425.287 where: short stacking energy: -161.915 Base-Backbone interact. energy: 0.371 local terms energy: -151.410460 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -47.466 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: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -582.121976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.121976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.121976 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -172.781 Base-Backbone interact. energy: -0.292 local terms energy: -145.385262 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -45.459 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: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -554.993528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.993528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.993528 (E_RNA) where: Base-Base interactions energy: -416.107 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.556 local terms energy: -138.330831 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -20.540 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: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -535.194078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.194078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.194078 (E_RNA) where: Base-Base interactions energy: -397.185 where: short stacking energy: -153.821 Base-Backbone interact. energy: 2.398 local terms energy: -140.407703 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -43.586 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: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -565.480263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.480263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.480263 (E_RNA) where: Base-Base interactions energy: -411.091 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.242 local terms energy: -154.146612 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.801 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: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -388.162686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.162686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.162686 (E_RNA) where: Base-Base interactions energy: -278.209 where: short stacking energy: -116.870 Base-Backbone interact. energy: -1.142 local terms energy: -108.811740 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -9.346 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -613.696245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.696245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.696245 (E_RNA) where: Base-Base interactions energy: -452.656 where: short stacking energy: -179.955 Base-Backbone interact. energy: -0.336 local terms energy: -160.704223 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -50.074 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: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -599.777746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.777746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.777746 (E_RNA) where: Base-Base interactions energy: -442.261 where: short stacking energy: -174.146 Base-Backbone interact. energy: -0.609 local terms energy: -156.907584 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -580.411512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.411512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.411512 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.111 local terms energy: -148.582483 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -45.201 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: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -576.756230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.756230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.756230 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.045 local terms energy: -151.595893 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -44.828 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -585.915559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.915559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.915559 (E_RNA) where: Base-Base interactions energy: -421.685 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.215 local terms energy: -164.637462 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -575.100216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.100216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.100216 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.002 local terms energy: -154.349520 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -548.642453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.642453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.642453 (E_RNA) where: Base-Base interactions energy: -417.158 where: short stacking energy: -157.433 Base-Backbone interact. energy: 0.787 local terms energy: -132.802023 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -18.870 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: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -559.623274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.623274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.623274 (E_RNA) where: Base-Base interactions energy: -413.687 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.040 local terms energy: -146.078705 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -546.272294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.272294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.272294 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.006 local terms energy: -138.315506 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -45.659 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: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -406.419833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.419833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.419833 (E_RNA) where: Base-Base interactions energy: -286.185 where: short stacking energy: -111.872 Base-Backbone interact. energy: -2.618 local terms energy: -117.616848 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -26.951 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -607.480404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.480404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.480404 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.129 local terms energy: -170.629310 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -49.476 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: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -593.075454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.075454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.075454 (E_RNA) where: Base-Base interactions energy: -435.469 where: short stacking energy: -174.773 Base-Backbone interact. energy: -0.001 local terms energy: -157.718742 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -596.400144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.400144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.400144 (E_RNA) where: Base-Base interactions energy: -442.879 where: short stacking energy: -178.194 Base-Backbone interact. energy: -0.278 local terms energy: -153.588945 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -581.644044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.644044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.644044 (E_RNA) where: Base-Base interactions energy: -423.904 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.002 local terms energy: -157.738211 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -51.022 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: 427 Temperature: 1.100000 Total energy: -577.517177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.517177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.517177 (E_RNA) where: Base-Base interactions energy: -423.913 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.239 local terms energy: -153.481545 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -572.302830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.302830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.302830 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.284 local terms energy: -151.623511 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -24.383 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: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -551.336623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.336623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.336623 (E_RNA) where: Base-Base interactions energy: -402.855 where: short stacking energy: -156.082 Base-Backbone interact. energy: -0.259 local terms energy: -148.222419 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -550.005425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.005425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.005425 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.001 local terms energy: -131.940209 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -550.325085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.325085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.325085 (E_RNA) where: Base-Base interactions energy: -421.218 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.375 local terms energy: -128.732534 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -48.426 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: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -434.264000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.264000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.264000 (E_RNA) where: Base-Base interactions energy: -305.979 where: short stacking energy: -123.695 Base-Backbone interact. energy: -0.102 local terms energy: -128.183129 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -30.751 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: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -595.782859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.782859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.782859 (E_RNA) where: Base-Base interactions energy: -446.252 where: short stacking energy: -176.875 Base-Backbone interact. energy: -0.007 local terms energy: -150.101410 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -603.084364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.084364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084364 (E_RNA) where: Base-Base interactions energy: -444.814 where: short stacking energy: -179.393 Base-Backbone interact. energy: -0.001 local terms energy: -158.269867 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.641 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: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -593.458542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.458542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.458542 (E_RNA) where: Base-Base interactions energy: -437.213 where: short stacking energy: -174.167 Base-Backbone interact. energy: -0.049 local terms energy: -156.196381 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -581.850968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.850968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.850968 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -177.026 Base-Backbone interact. energy: -0.337 local terms energy: -155.687734 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -580.253473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.253473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.253473 (E_RNA) where: Base-Base interactions energy: -416.368 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.129 local terms energy: -163.756880 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -26.512 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -570.622763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.622763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.622763 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.053 local terms energy: -146.011230 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -23.718 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: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -544.821197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.821197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.821197 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -151.377 Base-Backbone interact. energy: -0.186 local terms energy: -140.201702 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -41.345 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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -551.991769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.991769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.991769 (E_RNA) where: Base-Base interactions energy: -408.917 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.069 local terms energy: -143.006372 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -20.948 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -503.054891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.054891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.054891 (E_RNA) where: Base-Base interactions energy: -377.612 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.460 local terms energy: -124.983125 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -39.873 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: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -408.788452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.788452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.788452 (E_RNA) where: Base-Base interactions energy: -287.792 where: short stacking energy: -117.345 Base-Backbone interact. energy: -0.221 local terms energy: -120.775554 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -27.442 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: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -592.943739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.943739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.943739 (E_RNA) where: Base-Base interactions energy: -428.986 where: short stacking energy: -175.572 Base-Backbone interact. energy: -0.001 local terms energy: -163.955949 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -600.263477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.263477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.263477 (E_RNA) where: Base-Base interactions energy: -439.100 where: short stacking energy: -178.723 Base-Backbone interact. energy: -0.048 local terms energy: -161.115569 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -26.722 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: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -589.460131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.460131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.460131 (E_RNA) where: Base-Base interactions energy: -427.039 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.196 local terms energy: -162.225272 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -26.616 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -587.800526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.800526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.800526 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.022 local terms energy: -163.368337 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -576.118747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.118747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.118747 (E_RNA) where: Base-Base interactions energy: -423.334 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.005 local terms energy: -152.779567 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.113 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: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -571.404103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.404103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.404103 (E_RNA) where: Base-Base interactions energy: -427.815 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.037 local terms energy: -143.552450 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -23.989 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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -558.810708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.810708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.810708 (E_RNA) where: Base-Base interactions energy: -417.229 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.019 local terms energy: -141.562624 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -48.042 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: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -512.581586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.581586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.581586 (E_RNA) where: Base-Base interactions energy: -368.298 where: short stacking energy: -141.491 Base-Backbone interact. energy: -0.459 local terms energy: -143.823886 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -40.638 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: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -501.585266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.585266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.585266 (E_RNA) where: Base-Base interactions energy: -366.715 where: short stacking energy: -146.485 Base-Backbone interact. energy: -0.738 local terms energy: -134.273692 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -421.399204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.399204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.399204 (E_RNA) where: Base-Base interactions energy: -303.010 where: short stacking energy: -128.500 Base-Backbone interact. energy: -1.441 local terms energy: -116.948362 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -34.665 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: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -608.489588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.489588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.489588 (E_RNA) where: Base-Base interactions energy: -441.573 where: short stacking energy: -177.675 Base-Backbone interact. energy: -0.631 local terms energy: -166.285407 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.356 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: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -601.582733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.582733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.582733 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.011 local terms energy: -167.256580 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.577 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: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -587.768026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.768026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.768026 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -175.097 Base-Backbone interact. energy: 0.712 local terms energy: -154.258734 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -50.173 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: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -574.122319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.122319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122319 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.007 local terms energy: -161.540054 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -570.909561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.909561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.909561 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.003 local terms energy: -151.062261 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -552.835741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.835741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.835741 (E_RNA) where: Base-Base interactions energy: -397.321 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.005 local terms energy: -155.509891 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -47.471 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: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -563.631154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.631154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.631154 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.011 local terms energy: -143.762555 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -487.848440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.848440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.848440 (E_RNA) where: Base-Base interactions energy: -358.180 where: short stacking energy: -139.538 Base-Backbone interact. energy: -0.176 local terms energy: -130.227349 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -515.709974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.709974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.709974 (E_RNA) where: Base-Base interactions energy: -381.206 where: short stacking energy: -143.238 Base-Backbone interact. energy: -1.220 local terms energy: -133.283678 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -42.059 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: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -428.185476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.185476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.185476 (E_RNA) where: Base-Base interactions energy: -298.667 where: short stacking energy: -118.093 Base-Backbone interact. energy: -0.501 local terms energy: -129.017294 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -603.244530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.244530 (E_RNA) where: Base-Base interactions energy: -444.634 where: short stacking energy: -177.017 Base-Backbone interact. energy: -0.001 local terms energy: -158.609198 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -23.727 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: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -597.735060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.735060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.735060 (E_RNA) where: Base-Base interactions energy: -431.885 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.015 local terms energy: -165.834316 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -27.847 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: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -590.127900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.127900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.127900 (E_RNA) where: Base-Base interactions energy: -438.793 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.450 local terms energy: -150.885294 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.738 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: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -583.813241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.813241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.813241 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.000 local terms energy: -158.907703 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -586.218231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.218231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.218231 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.122 local terms energy: -152.712069 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -43.701 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: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -568.998267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.998267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.998267 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -173.995 Base-Backbone interact. energy: -0.050 local terms energy: -148.972542 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -547.992781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.992781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.992781 (E_RNA) where: Base-Base interactions energy: -400.681 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.005 local terms energy: -147.592349 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -510.756842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.756842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.756842 (E_RNA) where: Base-Base interactions energy: -383.967 where: short stacking energy: -151.165 Base-Backbone interact. energy: 2.693 local terms energy: -129.482242 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -33.639 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: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -454.325322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.325322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.325322 (E_RNA) where: Base-Base interactions energy: -334.574 where: short stacking energy: -130.485 Base-Backbone interact. energy: 4.232 local terms energy: -123.982585 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -33.079 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: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -416.864286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.864286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.864286 (E_RNA) where: Base-Base interactions energy: -304.975 where: short stacking energy: -121.583 Base-Backbone interact. energy: -0.212 local terms energy: -111.676482 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -29.957 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: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -602.057837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.057837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.057837 (E_RNA) where: Base-Base interactions energy: -441.151 where: short stacking energy: -175.794 Base-Backbone interact. energy: -0.001 local terms energy: -160.906196 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.603 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: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -609.721678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.721678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.721678 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -175.542 Base-Backbone interact. energy: -0.042 local terms energy: -168.213096 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -587.479158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.479158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.479158 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -174.995 Base-Backbone interact. energy: -0.719 local terms energy: -146.434237 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -581.189299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.189299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.189299 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.344 local terms energy: -150.798471 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -44.486 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: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -572.634113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.634113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634113 (E_RNA) where: Base-Base interactions energy: -425.613 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.001 local terms energy: -147.020074 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -42.902 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -557.691506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.691506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.691506 (E_RNA) where: Base-Base interactions energy: -413.141 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.125 local terms energy: -144.425940 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -22.477 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -551.152933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.152933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.152933 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.004 local terms energy: -136.799315 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -505.521688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.521688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.521688 (E_RNA) where: Base-Base interactions energy: -373.436 where: short stacking energy: -139.450 Base-Backbone interact. energy: -0.014 local terms energy: -132.071253 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -35.967 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: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -501.024079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.024079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.024079 (E_RNA) where: Base-Base interactions energy: -379.345 where: short stacking energy: -149.693 Base-Backbone interact. energy: -0.054 local terms energy: -121.625203 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -40.458 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: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -453.681644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.681644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.681644 (E_RNA) where: Base-Base interactions energy: -330.409 where: short stacking energy: -132.522 Base-Backbone interact. energy: -0.206 local terms energy: -123.066021 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -32.642 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: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -608.900664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.900664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.900664 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.017 local terms energy: -170.448288 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -595.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.570547 (E_RNA) where: Base-Base interactions energy: -428.023 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.070 local terms energy: -167.477435 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -51.513 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: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -605.068891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.068891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.068891 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -176.111 Base-Backbone interact. energy: -0.003 local terms energy: -165.596511 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -593.541594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.541594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.541594 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.632 local terms energy: -153.031581 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -571.181066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.181066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181066 (E_RNA) where: Base-Base interactions energy: -412.773 where: short stacking energy: -156.862 Base-Backbone interact. energy: 0.181 local terms energy: -158.588923 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -45.695 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: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -570.361048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.361048 (E_RNA) where: Base-Base interactions energy: -424.491 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.164 local terms energy: -145.705889 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -21.991 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -552.905071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.905071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.905071 (E_RNA) where: Base-Base interactions energy: -419.509 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.263 local terms energy: -133.419021 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -531.474412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.474412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.474412 (E_RNA) where: Base-Base interactions energy: -401.057 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.677 local terms energy: -130.629160 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -479.720620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.720620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.720620 (E_RNA) where: Base-Base interactions energy: -350.488 where: short stacking energy: -131.306 Base-Backbone interact. energy: -0.021 local terms energy: -129.212208 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -35.287 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: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -485.467326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.467326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.467326 (E_RNA) where: Base-Base interactions energy: -362.430 where: short stacking energy: -129.357 Base-Backbone interact. energy: -0.154 local terms energy: -124.416080 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -610.571842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.571842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.571842 (E_RNA) where: Base-Base interactions energy: -448.038 where: short stacking energy: -177.134 Base-Backbone interact. energy: -0.000 local terms energy: -162.533533 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -20.859 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: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -604.123596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.123596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.123596 (E_RNA) where: Base-Base interactions energy: -437.998 where: short stacking energy: -176.153 Base-Backbone interact. energy: -0.581 local terms energy: -165.544166 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -24.208 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: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -593.713008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.713008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.713008 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -173.775 Base-Backbone interact. energy: -0.247 local terms energy: -163.626391 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.420 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: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -577.840291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.840291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.840291 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.148 local terms energy: -153.285172 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -23.439 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: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -567.642975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.642975 (E_RNA) where: Base-Base interactions energy: -414.984 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.595 local terms energy: -152.571019 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -25.940 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: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -563.026282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.026282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.026282 (E_RNA) where: Base-Base interactions energy: -419.040 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.416 local terms energy: -143.569717 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -45.444 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: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -548.559319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.559319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.559319 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.249 local terms energy: -132.283844 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -40.321 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: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -554.523558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.523558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.523558 (E_RNA) where: Base-Base interactions energy: -409.047 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.293 local terms energy: -145.183228 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -44.442 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: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -510.192697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.192697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.192697 (E_RNA) where: Base-Base interactions energy: -373.881 where: short stacking energy: -138.863 Base-Backbone interact. energy: -0.880 local terms energy: -135.431691 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -40.875 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: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -450.976062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.976062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.976062 (E_RNA) where: Base-Base interactions energy: -332.256 where: short stacking energy: -127.371 Base-Backbone interact. energy: -0.723 local terms energy: -117.996610 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -611.911954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.911954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.911954 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -175.343 Base-Backbone interact. energy: -0.003 local terms energy: -173.676235 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -51.632 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: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -596.650954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.650954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.650954 (E_RNA) where: Base-Base interactions energy: -442.428 where: short stacking energy: -176.703 Base-Backbone interact. energy: -0.197 local terms energy: -154.025917 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -586.246397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.246397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.246397 (E_RNA) where: Base-Base interactions energy: -437.050 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.626 local terms energy: -148.570423 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -45.180 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: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -586.734900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.734900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.734900 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -176.551 Base-Backbone interact. energy: -0.471 local terms energy: -152.849148 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.384 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: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -581.266020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.266020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.266020 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.001 local terms energy: -153.955963 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -22.586 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: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -560.812150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.812150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.812150 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.092 local terms energy: -141.979592 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -43.923 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: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -565.994051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.994051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.994051 (E_RNA) where: Base-Base interactions energy: -415.744 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.211 local terms energy: -150.038956 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.432 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: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -537.797178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.797178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.797178 (E_RNA) where: Base-Base interactions energy: -393.250 where: short stacking energy: -147.523 Base-Backbone interact. energy: 0.658 local terms energy: -145.205344 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -20.275 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: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -553.226743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.226743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.226743 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.015 local terms energy: -146.729168 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -410.521347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.521347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.521347 (E_RNA) where: Base-Base interactions energy: -312.252 where: short stacking energy: -121.597 Base-Backbone interact. energy: -0.959 local terms energy: -98.118712 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -608.387056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.387056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.387056 (E_RNA) where: Base-Base interactions energy: -446.620 where: short stacking energy: -179.652 Base-Backbone interact. energy: -0.042 local terms energy: -161.724636 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.972 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: 436 Temperature: 0.950000 Total energy: -600.612397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.612397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.612397 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.613 local terms energy: -169.544736 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -582.056868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056868 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.045 local terms energy: -153.437491 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -24.596 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -587.211194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.211194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.211194 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.000 local terms energy: -159.041087 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -24.384 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: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -577.268980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.268980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.268980 (E_RNA) where: Base-Base interactions energy: -429.422 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.033 local terms energy: -147.813777 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -48.790 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: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -563.931772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.931772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.931772 (E_RNA) where: Base-Base interactions energy: -413.198 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.006 local terms energy: -150.727620 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -41.921 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: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -555.773884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.773884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.773884 (E_RNA) where: Base-Base interactions energy: -410.336 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.125 local terms energy: -145.312901 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -558.198803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.198803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.198803 (E_RNA) where: Base-Base interactions energy: -411.236 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.663 local terms energy: -146.299652 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -45.797 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: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -523.971490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.971490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.971490 (E_RNA) where: Base-Base interactions energy: -387.630 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.716 local terms energy: -135.624958 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -16.543 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: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -414.653274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.653274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.653274 (E_RNA) where: Base-Base interactions energy: -302.043 where: short stacking energy: -118.897 Base-Backbone interact. energy: 0.951 local terms energy: -114.929434 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -611.655372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.655372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.655372 (E_RNA) where: Base-Base interactions energy: -441.995 where: short stacking energy: -175.962 Base-Backbone interact. energy: -0.008 local terms energy: -169.652491 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -52.196 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: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -594.009226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.009226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.009226 (E_RNA) where: Base-Base interactions energy: -431.611 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.436 local terms energy: -161.961615 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -48.183 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: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -599.271909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.271909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.271909 (E_RNA) where: Base-Base interactions energy: -432.673 where: short stacking energy: -176.616 Base-Backbone interact. energy: -0.589 local terms energy: -166.009502 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -578.836490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.836490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.836490 (E_RNA) where: Base-Base interactions energy: -420.256 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.296 local terms energy: -158.283626 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -41.605 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: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -564.402174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.402174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.402174 (E_RNA) where: Base-Base interactions energy: -415.250 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.575 local terms energy: -148.865241 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -566.081135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.081135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.081135 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.853 local terms energy: -135.499426 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -12.443 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: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -554.140149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.140149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.140149 (E_RNA) where: Base-Base interactions energy: -415.801 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.001 local terms energy: -140.801195 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -562.507431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.507431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.507431 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.290 local terms energy: -147.328157 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -529.390039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.390039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.390039 (E_RNA) where: Base-Base interactions energy: -390.199 where: short stacking energy: -149.330 Base-Backbone interact. energy: 0.035 local terms energy: -139.261641 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -407.826442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.826442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.826442 (E_RNA) where: Base-Base interactions energy: -279.015 where: short stacking energy: -113.948 Base-Backbone interact. energy: -0.030 local terms energy: -128.781747 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -22.995 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: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -604.434685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.434685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.434685 (E_RNA) where: Base-Base interactions energy: -440.724 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.003 local terms energy: -163.707677 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -49.303 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: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -580.110737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.110737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.110737 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.014 local terms energy: -145.731510 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -46.633 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: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -598.218387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.218387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.218387 (E_RNA) where: Base-Base interactions energy: -436.734 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.075 local terms energy: -161.785911 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -582.437909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.437909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437909 (E_RNA) where: Base-Base interactions energy: -436.076 where: short stacking energy: -173.085 Base-Backbone interact. energy: -0.003 local terms energy: -148.122708 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.562 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: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -567.312611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.312611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312611 (E_RNA) where: Base-Base interactions energy: -421.663 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.042 local terms energy: -145.607259 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -43.862 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: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -577.924189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.924189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.924189 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.239 local terms energy: -147.026047 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -48.727 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: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -578.105834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.105834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.105834 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.290 local terms energy: -154.778105 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -20.889 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: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -531.357558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.357558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.357558 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.145 local terms energy: -131.311106 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -40.443 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -532.562804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.562804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.562804 (E_RNA) where: Base-Base interactions energy: -395.457 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.001 local terms energy: -138.797041 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -439.551773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.551773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.551773 (E_RNA) where: Base-Base interactions energy: -310.910 where: short stacking energy: -123.696 Base-Backbone interact. energy: -0.497 local terms energy: -129.824180 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -603.333793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.333793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.333793 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -175.445 Base-Backbone interact. energy: -0.123 local terms energy: -168.096330 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.131 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: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -599.841060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.841060 (E_RNA) where: Base-Base interactions energy: -435.954 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.087 local terms energy: -164.564339 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -24.220 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: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -576.447623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.447623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.447623 (E_RNA) where: Base-Base interactions energy: -420.031 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.001 local terms energy: -156.415356 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -45.489 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: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -587.886493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.886493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.886493 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.025 local terms energy: -157.184530 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -571.881574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.881574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.881574 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.107 local terms energy: -146.296775 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -557.798560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.798560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.798560 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.090 local terms energy: -154.854599 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -46.484 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: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -561.088405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.088405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.088405 (E_RNA) where: Base-Base interactions energy: -416.457 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.045 local terms energy: -144.587012 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -547.490115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.490115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.490115 (E_RNA) where: Base-Base interactions energy: -403.145 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.191 local terms energy: -146.221180 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -19.910 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: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -519.419765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.419765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.419765 (E_RNA) where: Base-Base interactions energy: -394.967 where: short stacking energy: -147.699 Base-Backbone interact. energy: -0.164 local terms energy: -124.288642 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -22.332 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: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -468.753072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.753072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.753072 (E_RNA) where: Base-Base interactions energy: -328.662 where: short stacking energy: -125.873 Base-Backbone interact. energy: -0.361 local terms energy: -139.730423 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -614.807758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.807758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.807758 (E_RNA) where: Base-Base interactions energy: -449.947 where: short stacking energy: -179.653 Base-Backbone interact. energy: 0.142 local terms energy: -165.003082 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -25.961 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: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -597.961572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.961572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.961572 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.003 local terms energy: -163.536871 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -22.780 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: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -584.499130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.499130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.499130 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.125 local terms energy: -155.007350 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -580.759406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.759406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.759406 (E_RNA) where: Base-Base interactions energy: -429.592 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.001 local terms energy: -154.572920 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.407 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -570.661874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.661874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.661874 (E_RNA) where: Base-Base interactions energy: -424.011 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.007 local terms energy: -146.644146 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -20.646 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -561.649511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.649511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.649511 (E_RNA) where: Base-Base interactions energy: -411.935 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.090 local terms energy: -149.624318 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -556.232342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.232342 (E_RNA) where: Base-Base interactions energy: -419.108 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.312 local terms energy: -136.812735 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -44.783 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: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -555.506036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.506036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.506036 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.282 local terms energy: -142.203308 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.821 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -525.098387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.098387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.098387 (E_RNA) where: Base-Base interactions energy: -386.601 where: short stacking energy: -154.533 Base-Backbone interact. energy: -0.219 local terms energy: -138.278320 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -43.175 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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -460.694482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.694482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.694482 (E_RNA) where: Base-Base interactions energy: -332.241 where: short stacking energy: -138.554 Base-Backbone interact. energy: -0.037 local terms energy: -128.415921 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -38.432 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: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -608.677679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.677679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.677679 (E_RNA) where: Base-Base interactions energy: -447.241 where: short stacking energy: -176.427 Base-Backbone interact. energy: 0.697 local terms energy: -162.133385 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -595.523871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.523871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.523871 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.508 local terms energy: -161.000027 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -46.955 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: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -584.870271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.870271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.870271 (E_RNA) where: Base-Base interactions energy: -429.792 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.154 local terms energy: -154.924694 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -48.631 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: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -588.197260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.197260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197260 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -171.212 Base-Backbone interact. energy: -0.005 local terms energy: -161.954199 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -577.540344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.540344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.540344 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.142 local terms energy: -156.302038 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -21.622 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: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -569.223825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.223825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.223825 (E_RNA) where: Base-Base interactions energy: -422.374 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.451 local terms energy: -146.398298 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -560.934066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.934066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.934066 (E_RNA) where: Base-Base interactions energy: -410.790 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.477 local terms energy: -149.667060 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -25.175 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: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -562.671186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.671186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.671186 (E_RNA) where: Base-Base interactions energy: -414.311 where: short stacking energy: -157.421 Base-Backbone interact. energy: 0.380 local terms energy: -148.740580 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -22.001 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -521.672700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.672700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.672700 (E_RNA) where: Base-Base interactions energy: -395.341 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.005 local terms energy: -127.674578 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -457.738188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.738188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.738188 (E_RNA) where: Base-Base interactions energy: -333.875 where: short stacking energy: -130.566 Base-Backbone interact. energy: -0.323 local terms energy: -123.539612 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -32.184 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: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -607.120816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.120816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.120816 (E_RNA) where: Base-Base interactions energy: -438.733 where: short stacking energy: -176.445 Base-Backbone interact. energy: -0.044 local terms energy: -168.538677 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -589.197719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.197719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197719 (E_RNA) where: Base-Base interactions energy: -430.509 where: short stacking energy: -172.922 Base-Backbone interact. energy: -0.244 local terms energy: -158.444572 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -20.234 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -595.686620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.686620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.686620 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -176.217 Base-Backbone interact. energy: -0.002 local terms energy: -151.850252 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -571.955055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.955055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.955055 (E_RNA) where: Base-Base interactions energy: -419.447 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.085 local terms energy: -152.422649 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -47.021 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: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -571.809590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.809590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.809590 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.083 local terms energy: -156.936599 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -556.625412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.625412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.625412 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.001 local terms energy: -149.322207 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -556.249861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.249861 (E_RNA) where: Base-Base interactions energy: -419.975 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.096 local terms energy: -136.179243 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -23.503 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: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -544.969698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.969698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.969698 (E_RNA) where: Base-Base interactions energy: -398.427 where: short stacking energy: -153.509 Base-Backbone interact. energy: -0.318 local terms energy: -146.223762 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -19.168 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: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -538.939712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.939712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.939712 (E_RNA) where: Base-Base interactions energy: -401.539 where: short stacking energy: -158.902 Base-Backbone interact. energy: 0.597 local terms energy: -137.997855 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -472.608476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.608476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.608476 (E_RNA) where: Base-Base interactions energy: -340.778 where: short stacking energy: -134.191 Base-Backbone interact. energy: -0.171 local terms energy: -132.027065 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -604.500147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.500147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.500147 (E_RNA) where: Base-Base interactions energy: -442.176 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.289 local terms energy: -163.624729 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.350 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: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -604.700282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.700282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.700282 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.001 local terms energy: -166.930301 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.081 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: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -596.179032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.179032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179032 (E_RNA) where: Base-Base interactions energy: -438.103 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.003 local terms energy: -158.451091 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -580.039178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.039178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.039178 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.182 local terms energy: -153.405664 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.388 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: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -579.775338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.775338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.775338 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -175.167 Base-Backbone interact. energy: -0.006 local terms energy: -147.201478 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -17.688 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: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -574.066495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.066495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.066495 (E_RNA) where: Base-Base interactions energy: -418.491 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.019 local terms energy: -155.555657 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -45.681 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: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -552.733341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.733341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.733341 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -155.365 Base-Backbone interact. energy: 1.638 local terms energy: -147.667208 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -545.606707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.606707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.606707 (E_RNA) where: Base-Base interactions energy: -412.020 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.232 local terms energy: -133.430778 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -17.698 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: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -539.984091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.984091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.984091 (E_RNA) where: Base-Base interactions energy: -384.592 where: short stacking energy: -152.918 Base-Backbone interact. energy: -0.839 local terms energy: -154.553089 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -43.885 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: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -493.014240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.014240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.014240 (E_RNA) where: Base-Base interactions energy: -376.894 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.265 local terms energy: -116.563641 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -11.824 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: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -599.642910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.642910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.642910 (E_RNA) where: Base-Base interactions energy: -435.905 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.239 local terms energy: -163.499043 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -49.976 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: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -595.726789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.726789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.726789 (E_RNA) where: Base-Base interactions energy: -431.493 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.364 local terms energy: -164.292242 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -588.357867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.357867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.357867 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.763 local terms energy: -154.636565 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -22.809 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -587.234335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.234335 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.010 local terms energy: -158.679996 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -577.923848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.923848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.923848 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.009 local terms energy: -154.421467 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -562.776521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.776521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.776521 (E_RNA) where: Base-Base interactions energy: -419.989 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.034 local terms energy: -142.753788 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -20.819 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -555.764154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.764154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.764154 (E_RNA) where: Base-Base interactions energy: -405.981 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.008 local terms energy: -149.839598 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -546.726052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.726052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.726052 (E_RNA) where: Base-Base interactions energy: -414.116 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.292 local terms energy: -134.357092 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -539.199296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.199296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.199296 (E_RNA) where: Base-Base interactions energy: -391.748 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.073 local terms energy: -147.754283 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -530.929343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.929343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.929343 (E_RNA) where: Base-Base interactions energy: -394.710 where: short stacking energy: -152.428 Base-Backbone interact. energy: -1.719 local terms energy: -134.500468 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -42.045 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: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -605.759784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.759784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.759784 (E_RNA) where: Base-Base interactions energy: -434.088 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.630 local terms energy: -171.041840 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -594.300722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.300722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.300722 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.006 local terms energy: -151.517866 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -598.804896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.804896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.804896 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.506 local terms energy: -166.289146 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -48.191 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -589.772372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.772372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.772372 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -173.652 Base-Backbone interact. energy: -1.368 local terms energy: -159.079502 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -46.656 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: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -567.386283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.386283 (E_RNA) where: Base-Base interactions energy: -412.189 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.002 local terms energy: -155.195173 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.254 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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -563.886019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.886019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.886019 (E_RNA) where: Base-Base interactions energy: -419.569 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.070 local terms energy: -144.246401 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -46.780 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: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -548.329437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.329437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.329437 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.710 local terms energy: -134.044021 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -42.509 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: 445 Temperature: 1.250000 Total energy: -497.925549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.925549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.925549 (E_RNA) where: Base-Base interactions energy: -361.133 where: short stacking energy: -146.904 Base-Backbone interact. energy: -0.102 local terms energy: -136.690835 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -38.786 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: 445 Temperature: 1.300000 Total energy: -545.176364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.176364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.176364 (E_RNA) where: Base-Base interactions energy: -400.870 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.001 local terms energy: -144.305267 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -525.893961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.893961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.893961 (E_RNA) where: Base-Base interactions energy: -391.023 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.352 local terms energy: -135.178607 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -609.934842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.934842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.934842 (E_RNA) where: Base-Base interactions energy: -446.399 where: short stacking energy: -181.596 Base-Backbone interact. energy: -0.076 local terms energy: -163.459948 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -594.645952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.645952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.645952 (E_RNA) where: Base-Base interactions energy: -438.434 where: short stacking energy: -177.001 Base-Backbone interact. energy: -0.021 local terms energy: -156.190777 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -577.142266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.142266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.142266 (E_RNA) where: Base-Base interactions energy: -421.520 where: short stacking energy: -162.079 Base-Backbone interact. energy: 0.102 local terms energy: -155.724533 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -581.541986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.541986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541986 (E_RNA) where: Base-Base interactions energy: -438.664 where: short stacking energy: -168.925 Base-Backbone interact. energy: 0.271 local terms energy: -143.149418 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -565.647502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.647502 (E_RNA) where: Base-Base interactions energy: -424.952 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.282 local terms energy: -140.414163 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -557.143940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.143940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.143940 (E_RNA) where: Base-Base interactions energy: -401.289 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.319 local terms energy: -155.536755 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -45.275 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: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -561.724961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.724961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.724961 (E_RNA) where: Base-Base interactions energy: -411.050 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.632 local terms energy: -150.043142 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -520.826063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.826063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.826063 (E_RNA) where: Base-Base interactions energy: -389.776 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.260 local terms energy: -130.790479 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -42.088 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: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -521.378103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.378103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.378103 (E_RNA) where: Base-Base interactions energy: -395.634 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.131 local terms energy: -128.914232 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -19.683 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: 3.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -534.544845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.544845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.544845 (E_RNA) where: Base-Base interactions energy: -397.626 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.392 local terms energy: -136.601000 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -22.856 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: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -600.313333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.313333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.313333 (E_RNA) where: Base-Base interactions energy: -438.776 where: short stacking energy: -172.158 Base-Backbone interact. energy: 0.509 local terms energy: -162.046703 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -49.469 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: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -596.056324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.056324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.056324 (E_RNA) where: Base-Base interactions energy: -440.748 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.283 local terms energy: -155.025347 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -22.448 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -582.571992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.571992 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -169.808 Base-Backbone interact. energy: 0.145 local terms energy: -151.204480 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -28.762 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: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -585.678652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.678652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.678652 (E_RNA) where: Base-Base interactions energy: -427.324 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.002 local terms energy: -158.352194 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -23.522 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: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -571.220906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.220906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.220906 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -164.345 Base-Backbone interact. energy: -1.970 local terms energy: -150.250606 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -573.323820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.323820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.323820 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.102 local terms energy: -149.687271 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -47.585 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: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -556.297392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.297392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.297392 (E_RNA) where: Base-Base interactions energy: -402.382 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.050 local terms energy: -153.865485 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -49.811 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: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -552.821677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.821677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.821677 (E_RNA) where: Base-Base interactions energy: -404.897 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.315 local terms energy: -147.609756 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -45.087 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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -546.411372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.411372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.411372 (E_RNA) where: Base-Base interactions energy: -405.044 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.282 local terms energy: -141.084727 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -42.950 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: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -535.374809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.374809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.374809 (E_RNA) where: Base-Base interactions energy: -398.238 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.215 local terms energy: -136.922129 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -18.484 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: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -609.944154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.944154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.944154 (E_RNA) where: Base-Base interactions energy: -442.048 where: short stacking energy: -180.251 Base-Backbone interact. energy: -0.014 local terms energy: -167.882158 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.142 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: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -588.372657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.372657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.372657 (E_RNA) where: Base-Base interactions energy: -433.898 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.002 local terms energy: -154.473163 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -46.947 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: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -587.974804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.974804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.974804 (E_RNA) where: Base-Base interactions energy: -440.231 where: short stacking energy: -173.171 Base-Backbone interact. energy: -0.242 local terms energy: -147.501245 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -20.485 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: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -571.643680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.643680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.643680 (E_RNA) where: Base-Base interactions energy: -425.198 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.009 local terms energy: -146.921090 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -573.099949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.099949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.099949 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.004 local terms energy: -145.358716 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -564.931168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.931168 (E_RNA) where: Base-Base interactions energy: -422.685 where: short stacking energy: -170.192 Base-Backbone interact. energy: -0.017 local terms energy: -142.229538 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -14.892 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: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -545.019912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.019912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.019912 (E_RNA) where: Base-Base interactions energy: -398.938 where: short stacking energy: -154.261 Base-Backbone interact. energy: 2.159 local terms energy: -148.240761 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -41.670 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: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -553.099960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.099960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.099960 (E_RNA) where: Base-Base interactions energy: -407.789 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.254 local terms energy: -145.056714 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -18.530 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: 448 Temperature: 1.300000 Total energy: -547.671758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.671758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.671758 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.006 local terms energy: -134.535901 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -44.899 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: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -526.349510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.349510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.349510 (E_RNA) where: Base-Base interactions energy: -391.362 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.066 local terms energy: -134.920814 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -611.788510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.788510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.788510 (E_RNA) where: Base-Base interactions energy: -452.452 where: short stacking energy: -179.687 Base-Backbone interact. energy: -0.042 local terms energy: -159.294981 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -590.237204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.237204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237204 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.042 local terms energy: -159.811474 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -20.310 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: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -594.476791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.476791 (E_RNA) where: Base-Base interactions energy: -436.367 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.002 local terms energy: -158.108359 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.489 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: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -594.399221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.399221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.399221 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.001 local terms energy: -162.728171 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -27.888 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: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -566.298846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.298846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.298846 (E_RNA) where: Base-Base interactions energy: -417.798 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.385 local terms energy: -148.115167 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -45.791 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: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -563.018351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.018351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.018351 (E_RNA) where: Base-Base interactions energy: -414.785 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.002 local terms energy: -148.231811 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -46.649 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -556.855736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.855736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.855736 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.214 local terms energy: -144.784023 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -46.348 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: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -554.128062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.128062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.128062 (E_RNA) where: Base-Base interactions energy: -403.450 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.440 local terms energy: -150.238087 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -25.839 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: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -545.596757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.596757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.596757 (E_RNA) where: Base-Base interactions energy: -410.772 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.831 local terms energy: -133.994542 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -19.698 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: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -535.612436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.612436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.612436 (E_RNA) where: Base-Base interactions energy: -405.915 where: short stacking energy: -161.426 Base-Backbone interact. energy: 1.051 local terms energy: -130.747788 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -610.168609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.168609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.168609 (E_RNA) where: Base-Base interactions energy: -449.651 where: short stacking energy: -181.632 Base-Backbone interact. energy: -0.045 local terms energy: -160.472341 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -595.707032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.707032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.707032 (E_RNA) where: Base-Base interactions energy: -436.820 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.200 local terms energy: -158.687504 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.118 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: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -585.932302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.932302 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -175.025 Base-Backbone interact. energy: -0.001 local terms energy: -152.968147 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -584.704371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.704371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.704371 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.822 local terms energy: -157.300944 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -576.570087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.570087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.570087 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.157 local terms energy: -147.277479 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.811 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: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -548.874997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.874997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.874997 (E_RNA) where: Base-Base interactions energy: -408.826 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.042 local terms energy: -141.184284 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -561.158388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.158388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.158388 (E_RNA) where: Base-Base interactions energy: -414.637 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.980 local terms energy: -145.541733 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -45.437 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: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -543.870453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.870453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.870453 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -157.323 Base-Backbone interact. energy: 0.198 local terms energy: -137.531402 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -47.037 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: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -542.095785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.095785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.095785 (E_RNA) where: Base-Base interactions energy: -411.403 where: short stacking energy: -157.748 Base-Backbone interact. energy: 2.961 local terms energy: -133.653806 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -17.213 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -541.735330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.735330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.735330 (E_RNA) where: Base-Base interactions energy: -406.375 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.135 local terms energy: -135.226196 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -17.987 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: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -606.032655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.032655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.032655 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -175.299 Base-Backbone interact. energy: -0.001 local terms energy: -169.373522 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -599.681216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681216 (E_RNA) where: Base-Base interactions energy: -443.156 where: short stacking energy: -175.302 Base-Backbone interact. energy: -0.003 local terms energy: -156.522130 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -49.071 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: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -594.762623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.762623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.762623 (E_RNA) where: Base-Base interactions energy: -435.150 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.548 local terms energy: -159.064793 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -595.111927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.111927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.111927 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.001 local terms energy: -160.548231 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -581.036747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036747 (E_RNA) where: Base-Base interactions energy: -435.426 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.046 local terms energy: -145.564173 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -575.626437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.626437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.626437 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -170.004 Base-Backbone interact. energy: 0.005 local terms energy: -155.227173 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -23.813 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: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -561.177411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.177411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.177411 (E_RNA) where: Base-Base interactions energy: -407.902 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.003 local terms energy: -153.271971 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -43.856 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: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -548.762890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.762890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.762890 (E_RNA) where: Base-Base interactions energy: -402.152 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.124 local terms energy: -146.486797 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -45.226 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: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -539.381943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.381943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.381943 (E_RNA) where: Base-Base interactions energy: -403.586 where: short stacking energy: -156.576 Base-Backbone interact. energy: 0.608 local terms energy: -136.404178 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -18.071 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -528.246171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.246171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.246171 (E_RNA) where: Base-Base interactions energy: -396.241 where: short stacking energy: -159.488 Base-Backbone interact. energy: -0.013 local terms energy: -131.992392 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -603.957282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.957282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.957282 (E_RNA) where: Base-Base interactions energy: -441.070 where: short stacking energy: -173.822 Base-Backbone interact. energy: -0.001 local terms energy: -162.886171 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.684 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: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -595.551999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.551999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.551999 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.826 local terms energy: -167.772329 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.518 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: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -591.204202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.204202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.204202 (E_RNA) where: Base-Base interactions energy: -425.838 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.517 local terms energy: -164.943469 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -579.364086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.364086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364086 (E_RNA) where: Base-Base interactions energy: -414.834 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.102 local terms energy: -164.428121 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -23.854 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: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -574.502360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.502360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.502360 (E_RNA) where: Base-Base interactions energy: -427.746 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.299 local terms energy: -146.456735 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -564.486317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.486317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.486317 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.050 local terms energy: -150.248326 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -564.030301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.030301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.030301 (E_RNA) where: Base-Base interactions energy: -426.512 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.006 local terms energy: -137.512544 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -47.920 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: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -553.685256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.685256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.685256 (E_RNA) where: Base-Base interactions energy: -410.925 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.308 local terms energy: -142.451944 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -16.851 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: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -542.168943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.168943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.168943 (E_RNA) where: Base-Base interactions energy: -403.262 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.116 local terms energy: -138.791374 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -44.868 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: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -524.640182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.640182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.640182 (E_RNA) where: Base-Base interactions energy: -389.781 where: short stacking energy: -153.681 Base-Backbone interact. energy: -0.001 local terms energy: -134.858668 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -43.016 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: 453 Temperature: 0.900000 Total energy: -594.378753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.378753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.378753 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.360 local terms energy: -160.764236 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -45.972 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: 453 Temperature: 0.950000 Total energy: -606.627769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.627769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.627769 (E_RNA) where: Base-Base interactions energy: -442.348 where: short stacking energy: -176.857 Base-Backbone interact. energy: -0.576 local terms energy: -163.946573 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -25.935 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: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -584.454645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.454645 (E_RNA) where: Base-Base interactions energy: -426.183 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.354 local terms energy: -157.917810 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -47.826 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: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -586.815459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.815459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815459 (E_RNA) where: Base-Base interactions energy: -421.273 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.123 local terms energy: -165.419583 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.024 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: 453 Temperature: 1.100000 Total energy: -575.086207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.086207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.086207 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.955 local terms energy: -148.256030 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -15.846 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: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -567.150971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.150971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.150971 (E_RNA) where: Base-Base interactions energy: -405.797 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.321 local terms energy: -161.033024 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -47.180 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: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -568.683508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.683508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.683508 (E_RNA) where: Base-Base interactions energy: -410.252 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.575 local terms energy: -157.857286 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -48.142 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: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -549.305861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.305861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.305861 (E_RNA) where: Base-Base interactions energy: -408.165 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.006 local terms energy: -142.742710 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -20.805 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: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -542.323806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.323806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.323806 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.003 local terms energy: -140.452056 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -529.203942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.203942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.203942 (E_RNA) where: Base-Base interactions energy: -380.304 where: short stacking energy: -146.460 Base-Backbone interact. energy: -1.047 local terms energy: -147.853151 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -604.241397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.241397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.241397 (E_RNA) where: Base-Base interactions energy: -439.895 where: short stacking energy: -173.022 Base-Backbone interact. energy: -0.157 local terms energy: -164.189684 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -27.565 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: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -586.737029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.737029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.737029 (E_RNA) where: Base-Base interactions energy: -433.724 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.301 local terms energy: -152.712483 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.748 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -587.723589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.723589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.723589 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.544 local terms energy: -160.373499 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -582.241739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.241739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.241739 (E_RNA) where: Base-Base interactions energy: -425.089 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.133 local terms energy: -157.019809 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -23.754 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: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -576.528472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.528472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.528472 (E_RNA) where: Base-Base interactions energy: -426.107 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.641 local terms energy: -149.780185 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -45.994 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: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -569.515663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.515663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.515663 (E_RNA) where: Base-Base interactions energy: -422.753 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.082 local terms energy: -146.680098 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -48.510 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: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -549.286878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.286878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.286878 (E_RNA) where: Base-Base interactions energy: -404.765 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.051 local terms energy: -144.470538 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -42.410 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: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -564.262781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.262781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.262781 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.568 local terms energy: -151.704953 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -46.277 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: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -531.879458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.879458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.879458 (E_RNA) where: Base-Base interactions energy: -393.279 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.241 local terms energy: -138.648910 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -533.250063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.250063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.250063 (E_RNA) where: Base-Base interactions energy: -392.244 where: short stacking energy: -149.245 Base-Backbone interact. energy: -0.001 local terms energy: -141.743338 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -26.908 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: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -602.744356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.744356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.744356 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.003 local terms energy: -164.811471 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -595.950926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.950926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.950926 (E_RNA) where: Base-Base interactions energy: -433.305 where: short stacking energy: -174.108 Base-Backbone interact. energy: -0.630 local terms energy: -162.267476 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -24.153 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: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -585.774160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.774160 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.157 local terms energy: -159.483306 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -24.998 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: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -583.848239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.848239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.848239 (E_RNA) where: Base-Base interactions energy: -429.676 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.048 local terms energy: -154.991668 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.614 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: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -576.051751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.051751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.051751 (E_RNA) where: Base-Base interactions energy: -428.897 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.001 local terms energy: -147.153180 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.194 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -541.886034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.886034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.886034 (E_RNA) where: Base-Base interactions energy: -395.663 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.076 local terms energy: -146.146314 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -564.544003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.544003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.544003 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.003 local terms energy: -152.496566 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -22.505 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: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -552.059378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.059378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.059378 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.093 local terms energy: -139.757352 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -21.048 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: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -547.683155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.683155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.683155 (E_RNA) where: Base-Base interactions energy: -407.826 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.171 local terms energy: -139.685525 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -23.194 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: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -531.371219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.371219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.371219 (E_RNA) where: Base-Base interactions energy: -401.488 where: short stacking energy: -152.298 Base-Backbone interact. energy: -0.076 local terms energy: -131.540847 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -610.639968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.639968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.639968 (E_RNA) where: Base-Base interactions energy: -448.095 where: short stacking energy: -177.334 Base-Backbone interact. energy: -0.016 local terms energy: -162.728200 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -597.405563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.405563 (E_RNA) where: Base-Base interactions energy: -430.056 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.001 local terms energy: -167.348864 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -583.200261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.200261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.200261 (E_RNA) where: Base-Base interactions energy: -429.937 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.105 local terms energy: -153.158359 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -49.577 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -583.073505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.073505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.073505 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -163.695 Base-Backbone interact. energy: 3.141 local terms energy: -158.707442 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -573.782922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.782922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.782922 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.001 local terms energy: -156.411382 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -47.966 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: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -557.106355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.106355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.106355 (E_RNA) where: Base-Base interactions energy: -406.261 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.003 local terms energy: -150.841694 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -46.666 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: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -565.523448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.523448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.523448 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.798 local terms energy: -151.362417 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -43.439 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: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -543.470891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.470891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.470891 (E_RNA) where: Base-Base interactions energy: -405.535 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.063 local terms energy: -137.873385 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -19.004 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: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -523.656164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.656164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.656164 (E_RNA) where: Base-Base interactions energy: -389.068 where: short stacking energy: -150.845 Base-Backbone interact. energy: -0.104 local terms energy: -134.613340 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -525.515741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.515741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.515741 (E_RNA) where: Base-Base interactions energy: -397.517 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.443 local terms energy: -127.555846 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -42.189 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: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -608.037567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.037567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.037567 (E_RNA) where: Base-Base interactions energy: -445.183 where: short stacking energy: -175.103 Base-Backbone interact. energy: 0.776 local terms energy: -163.630403 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -604.135005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.135005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.135005 (E_RNA) where: Base-Base interactions energy: -446.091 where: short stacking energy: -179.428 Base-Backbone interact. energy: -0.577 local terms energy: -157.466787 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -584.549280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.549280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.549280 (E_RNA) where: Base-Base interactions energy: -424.882 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.742 local terms energy: -159.367625 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -23.104 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: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -582.999490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.999490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.999490 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.744 local terms energy: -158.991730 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -574.645506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.645506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645506 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.298 local terms energy: -149.122363 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -567.815753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.815753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.815753 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.291 local terms energy: -144.023953 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -539.279165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.279165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.279165 (E_RNA) where: Base-Base interactions energy: -406.670 where: short stacking energy: -148.556 Base-Backbone interact. energy: -0.342 local terms energy: -132.524251 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -534.665121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.665121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.665121 (E_RNA) where: Base-Base interactions energy: -399.148 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.010 local terms energy: -136.045338 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -537.976765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.976765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.976765 (E_RNA) where: Base-Base interactions energy: -401.565 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.112 local terms energy: -136.299040 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -519.427861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.427861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.427861 (E_RNA) where: Base-Base interactions energy: -377.881 where: short stacking energy: -147.012 Base-Backbone interact. energy: -0.128 local terms energy: -141.418485 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -602.671672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.671672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671672 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.002 local terms energy: -165.975196 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -599.740500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.740500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.740500 (E_RNA) where: Base-Base interactions energy: -438.991 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.123 local terms energy: -161.364584 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -592.904900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.904900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.904900 (E_RNA) where: Base-Base interactions energy: -443.101 where: short stacking energy: -177.002 Base-Backbone interact. energy: -0.082 local terms energy: -149.721232 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -48.837 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: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -583.888714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.888714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.888714 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -177.357 Base-Backbone interact. energy: -1.002 local terms energy: -146.192652 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -24.694 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: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -562.938834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.938834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.938834 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.001 local terms energy: -152.677533 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -44.085 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -564.178632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.178632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.178632 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -158.029 Base-Backbone interact. energy: 0.081 local terms energy: -152.600791 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -25.349 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: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -557.851269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.851269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.851269 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.050 local terms energy: -141.952286 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -552.281238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.281238 (E_RNA) where: Base-Base interactions energy: -416.176 where: short stacking energy: -164.863 Base-Backbone interact. energy: 0.736 local terms energy: -136.841299 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -42.735 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: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -543.787712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.787712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.787712 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.001 local terms energy: -136.383976 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -41.250 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: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -515.268703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.268703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.268703 (E_RNA) where: Base-Base interactions energy: -385.996 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.053 local terms energy: -129.948424 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -613.935238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.935238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.935238 (E_RNA) where: Base-Base interactions energy: -445.000 where: short stacking energy: -175.708 Base-Backbone interact. energy: -0.122 local terms energy: -171.064625 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -596.641687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.641687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.641687 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.600 local terms energy: -157.403484 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -48.799 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: 459 Temperature: 1.000000 Total energy: -582.117960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.117960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.117960 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.012 local terms energy: -147.680157 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -45.894 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: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -590.467608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.467608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.467608 (E_RNA) where: Base-Base interactions energy: -434.967 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.042 local terms energy: -157.106111 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -579.216943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.216943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.216943 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.245 local terms energy: -144.638301 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -546.911767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.911767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.911767 (E_RNA) where: Base-Base interactions energy: -400.406 where: short stacking energy: -150.661 Base-Backbone interact. energy: -0.193 local terms energy: -146.312257 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -21.101 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -563.733391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.733391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.733391 (E_RNA) where: Base-Base interactions energy: -415.603 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.117 local terms energy: -148.013368 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.493 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: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -545.140192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.140192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.140192 (E_RNA) where: Base-Base interactions energy: -400.477 where: short stacking energy: -149.379 Base-Backbone interact. energy: -0.006 local terms energy: -144.657546 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -43.853 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: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -543.672998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.672998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.672998 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.002 local terms energy: -136.883530 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -40.632 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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -516.569591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.569591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.569591 (E_RNA) where: Base-Base interactions energy: -374.329 where: short stacking energy: -147.849 Base-Backbone interact. energy: -0.002 local terms energy: -142.239278 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -40.629 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: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -600.783148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.783148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783148 (E_RNA) where: Base-Base interactions energy: -440.908 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.001 local terms energy: -159.874431 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -48.129 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: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -594.675481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.675481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.675481 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.004 local terms energy: -159.029644 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -25.186 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: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -589.772278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.772278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.772278 (E_RNA) where: Base-Base interactions energy: -432.787 where: short stacking energy: -174.393 Base-Backbone interact. energy: -0.181 local terms energy: -156.805050 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -26.550 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: 460 Temperature: 1.050000 Total energy: -579.260440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.260440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.260440 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.057 local terms energy: -153.215624 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -44.591 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: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -581.533303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.533303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.533303 (E_RNA) where: Base-Base interactions energy: -427.125 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.001 local terms energy: -154.407022 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -24.299 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: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -566.543645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.543645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.543645 (E_RNA) where: Base-Base interactions energy: -417.194 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.381 local terms energy: -148.968368 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -43.860 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: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -553.209313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.209313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.209313 (E_RNA) where: Base-Base interactions energy: -406.774 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.004 local terms energy: -146.430784 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -24.383 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: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -559.938451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.938451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.938451 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.506 local terms energy: -126.783364 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -523.830130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.830130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.830130 (E_RNA) where: Base-Base interactions energy: -385.002 where: short stacking energy: -145.238 Base-Backbone interact. energy: -0.354 local terms energy: -142.996709 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -524.883492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.883492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.883492 (E_RNA) where: Base-Base interactions energy: -391.010 where: short stacking energy: -147.606 Base-Backbone interact. energy: -0.032 local terms energy: -133.841006 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -42.223 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -610.649086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.649086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.649086 (E_RNA) where: Base-Base interactions energy: -444.429 where: short stacking energy: -178.579 Base-Backbone interact. energy: -0.033 local terms energy: -166.187542 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -48.270 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: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -589.922274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.922274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.922274 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -170.307 Base-Backbone interact. energy: 1.746 local terms energy: -162.134139 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -25.098 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: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -592.895158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.895158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895158 (E_RNA) where: Base-Base interactions energy: -437.689 where: short stacking energy: -176.389 Base-Backbone interact. energy: -0.005 local terms energy: -155.201099 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -583.854019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.854019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.854019 (E_RNA) where: Base-Base interactions energy: -423.944 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.126 local terms energy: -159.784496 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -49.150 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: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -574.638590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.638590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.638590 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.162 local terms energy: -148.341386 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -24.264 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: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -560.070830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.070830 (E_RNA) where: Base-Base interactions energy: -407.614 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.002 local terms energy: -152.454972 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -534.681463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.681463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.681463 (E_RNA) where: Base-Base interactions energy: -396.990 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.219 local terms energy: -137.472446 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -544.905347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.905347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.905347 (E_RNA) where: Base-Base interactions energy: -409.281 where: short stacking energy: -163.296 Base-Backbone interact. energy: -1.195 local terms energy: -134.435542 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -515.861108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.861108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.861108 (E_RNA) where: Base-Base interactions energy: -383.273 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.001 local terms energy: -132.587187 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -40.563 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: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -514.583256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.583256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.583256 (E_RNA) where: Base-Base interactions energy: -391.342 where: short stacking energy: -144.778 Base-Backbone interact. energy: -0.051 local terms energy: -123.190700 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -37.324 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: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -606.575703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.575703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.575703 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -174.269 Base-Backbone interact. energy: -0.064 local terms energy: -168.374753 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.361 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: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -587.653047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.653047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.653047 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.024 local terms energy: -158.819060 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -23.474 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: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -598.476488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.476488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.476488 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -174.698 Base-Backbone interact. energy: -0.008 local terms energy: -165.439168 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -589.139428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.139428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.139428 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -171.490 Base-Backbone interact. energy: 0.180 local terms energy: -158.943025 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.234 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: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -580.443231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.443231 (E_RNA) where: Base-Base interactions energy: -426.697 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.509 local terms energy: -153.237209 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -46.615 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -555.109367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.109367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.109367 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.319 local terms energy: -146.339483 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -563.367723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.367723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.367723 (E_RNA) where: Base-Base interactions energy: -420.625 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.621 local terms energy: -142.121638 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -18.807 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: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -536.978250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.978250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.978250 (E_RNA) where: Base-Base interactions energy: -412.114 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.004 local terms energy: -124.875288 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -542.746431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.746431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.746431 (E_RNA) where: Base-Base interactions energy: -402.336 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.011 local terms energy: -140.399085 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -46.547 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -497.373872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.373872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.373872 (E_RNA) where: Base-Base interactions energy: -379.474 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.049 local terms energy: -118.214670 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -604.970312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.970312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.970312 (E_RNA) where: Base-Base interactions energy: -446.070 where: short stacking energy: -177.715 Base-Backbone interact. energy: -0.025 local terms energy: -158.875060 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -49.209 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: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -599.498797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.498797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.498797 (E_RNA) where: Base-Base interactions energy: -435.861 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.004 local terms energy: -163.633767 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -21.844 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: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -589.889789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.889789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.889789 (E_RNA) where: Base-Base interactions energy: -438.057 where: short stacking energy: -174.624 Base-Backbone interact. energy: -0.295 local terms energy: -151.537884 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -17.430 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: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -566.940476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.940476 (E_RNA) where: Base-Base interactions energy: -424.732 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.404 local terms energy: -141.804048 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -568.456253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.456253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.456253 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.002 local terms energy: -144.538979 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -44.680 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: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -580.420040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.420040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.420040 (E_RNA) where: Base-Base interactions energy: -435.669 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.216 local terms energy: -146.698955 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -555.066486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.066486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.066486 (E_RNA) where: Base-Base interactions energy: -408.843 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.087 local terms energy: -146.135959 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.250 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -550.863151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.863151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.863151 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.238 local terms energy: -145.060546 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -42.892 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: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -540.335699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.335699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.335699 (E_RNA) where: Base-Base interactions energy: -402.306 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.315 local terms energy: -137.714874 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -20.671 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -486.498089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.498089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.498089 (E_RNA) where: Base-Base interactions energy: -372.434 where: short stacking energy: -143.773 Base-Backbone interact. energy: 0.320 local terms energy: -114.384377 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -37.672 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: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -606.563833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.563833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.563833 (E_RNA) where: Base-Base interactions energy: -443.081 where: short stacking energy: -177.049 Base-Backbone interact. energy: 1.047 local terms energy: -164.529437 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -51.035 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: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -594.708915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.708915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.708915 (E_RNA) where: Base-Base interactions energy: -438.005 where: short stacking energy: -172.503 Base-Backbone interact. energy: -0.122 local terms energy: -157.481627 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -604.640108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.640108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.640108 (E_RNA) where: Base-Base interactions energy: -443.262 where: short stacking energy: -176.771 Base-Backbone interact. energy: -0.015 local terms energy: -161.363140 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.642 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: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -586.486378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.486378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486378 (E_RNA) where: Base-Base interactions energy: -437.710 where: short stacking energy: -174.921 Base-Backbone interact. energy: -0.603 local terms energy: -148.174053 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -46.394 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -575.493412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.493412 (E_RNA) where: Base-Base interactions energy: -423.839 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.008 local terms energy: -153.019187 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -26.317 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: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -557.448888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.448888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.448888 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.620 local terms energy: -157.448766 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -561.296742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.296742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.296742 (E_RNA) where: Base-Base interactions energy: -415.092 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.007 local terms energy: -146.198028 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -561.802159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.802159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.802159 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.000 local terms energy: -151.420754 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -45.104 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: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -520.493977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.493977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.493977 (E_RNA) where: Base-Base interactions energy: -407.023 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.005 local terms energy: -114.042296 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -524.884343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.884343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.884343 (E_RNA) where: Base-Base interactions energy: -385.432 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.089 local terms energy: -139.363593 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -602.905547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.905547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.905547 (E_RNA) where: Base-Base interactions energy: -435.597 where: short stacking energy: -171.582 Base-Backbone interact. energy: -0.283 local terms energy: -167.513252 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -592.392165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.392165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.392165 (E_RNA) where: Base-Base interactions energy: -434.030 where: short stacking energy: -175.650 Base-Backbone interact. energy: -0.164 local terms energy: -158.474960 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -587.931533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.931533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.931533 (E_RNA) where: Base-Base interactions energy: -426.104 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.240 local terms energy: -161.586656 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -21.161 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: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -579.585605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.585605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.585605 (E_RNA) where: Base-Base interactions energy: -419.132 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.084 local terms energy: -160.369215 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -48.522 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: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -570.382919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.382919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.382919 (E_RNA) where: Base-Base interactions energy: -417.716 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.009 local terms energy: -152.658103 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.220 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: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -565.725658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.725658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.725658 (E_RNA) where: Base-Base interactions energy: -418.867 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.001 local terms energy: -146.857846 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -22.480 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: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -557.198059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.198059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.198059 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.527 local terms energy: -147.411554 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.179 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: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -559.850019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.850019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.850019 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.214 local terms energy: -140.688152 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -43.753 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -522.184789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.184789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.184789 (E_RNA) where: Base-Base interactions energy: -388.280 where: short stacking energy: -144.593 Base-Backbone interact. energy: -0.236 local terms energy: -135.432641 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -527.001145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.001145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.001145 (E_RNA) where: Base-Base interactions energy: -398.783 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.058 local terms energy: -128.159735 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -42.207 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: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -604.666878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.666878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.666878 (E_RNA) where: Base-Base interactions energy: -440.198 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.000 local terms energy: -165.167752 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -27.570 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: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -597.532514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.532514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.532514 (E_RNA) where: Base-Base interactions energy: -430.793 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.028 local terms energy: -166.712167 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -21.960 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: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -593.346746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.346746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.346746 (E_RNA) where: Base-Base interactions energy: -440.638 where: short stacking energy: -173.163 Base-Backbone interact. energy: -0.003 local terms energy: -152.706487 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -49.442 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -576.628127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.628127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.628127 (E_RNA) where: Base-Base interactions energy: -422.011 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.004 local terms energy: -154.612718 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -44.364 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: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -566.909254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.909254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.909254 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.001 local terms energy: -148.488674 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -27.743 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -567.226706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.226706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.226706 (E_RNA) where: Base-Base interactions energy: -413.357 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.188 local terms energy: -154.345147 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -25.551 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: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -576.573092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.573092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.573092 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.240 local terms energy: -148.099152 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -15.572 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: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -547.967269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.967269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.967269 (E_RNA) where: Base-Base interactions energy: -399.120 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.102 local terms energy: -148.745396 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -45.435 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: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -515.099145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.099145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.099145 (E_RNA) where: Base-Base interactions energy: -381.329 where: short stacking energy: -147.679 Base-Backbone interact. energy: -0.461 local terms energy: -133.309438 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -39.018 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: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -493.110508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.110508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.110508 (E_RNA) where: Base-Base interactions energy: -382.160 where: short stacking energy: -140.109 Base-Backbone interact. energy: -0.178 local terms energy: -111.033149 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -604.099289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.099289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.099289 (E_RNA) where: Base-Base interactions energy: -442.961 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.212 local terms energy: -164.064740 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -23.671 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: 3.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -600.721261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.721261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721261 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -173.610 Base-Backbone interact. energy: -0.852 local terms energy: -161.598102 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -26.262 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: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -586.027036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.027036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.027036 (E_RNA) where: Base-Base interactions energy: -433.570 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.006 local terms energy: -152.451512 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -22.217 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: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -571.927234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.927234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.927234 (E_RNA) where: Base-Base interactions energy: -427.511 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.014 local terms energy: -144.402244 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -564.133321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.133321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.133321 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.177 local terms energy: -145.005475 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -586.478086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.478086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.478086 (E_RNA) where: Base-Base interactions energy: -430.371 where: short stacking energy: -175.291 Base-Backbone interact. energy: -0.041 local terms energy: -156.650950 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -555.885403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.885403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.885403 (E_RNA) where: Base-Base interactions energy: -408.713 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.908 local terms energy: -146.264908 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -46.852 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: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -553.009290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.009290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.009290 (E_RNA) where: Base-Base interactions energy: -409.646 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.001 local terms energy: -143.362161 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -18.076 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: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -525.268449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.268449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.268449 (E_RNA) where: Base-Base interactions energy: -393.016 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.706 local terms energy: -131.546599 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -37.892 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -497.161709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.161709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.161709 (E_RNA) where: Base-Base interactions energy: -372.793 where: short stacking energy: -145.364 Base-Backbone interact. energy: -0.215 local terms energy: -126.192793 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -599.339498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.339498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.339498 (E_RNA) where: Base-Base interactions energy: -438.277 where: short stacking energy: -171.862 Base-Backbone interact. energy: 0.071 local terms energy: -161.133185 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.756 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: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -604.560941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.560941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.560941 (E_RNA) where: Base-Base interactions energy: -445.407 where: short stacking energy: -177.579 Base-Backbone interact. energy: -0.172 local terms energy: -158.981832 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -597.334929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.334929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.334929 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.065 local terms energy: -163.589138 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -25.028 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: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -575.852751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.852751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.852751 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.002 local terms energy: -147.103666 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -17.795 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: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -581.292727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.292727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292727 (E_RNA) where: Base-Base interactions energy: -436.784 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.444 local terms energy: -144.743203 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -562.842112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.842112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.842112 (E_RNA) where: Base-Base interactions energy: -411.033 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.129 local terms energy: -151.680008 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -26.545 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: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -560.230059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.230059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.230059 (E_RNA) where: Base-Base interactions energy: -410.323 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.050 local terms energy: -150.796820 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -553.450722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.450722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.450722 (E_RNA) where: Base-Base interactions energy: -402.792 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.538 local terms energy: -150.120140 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -19.904 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: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -503.439073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.439073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.439073 (E_RNA) where: Base-Base interactions energy: -367.868 where: short stacking energy: -132.511 Base-Backbone interact. energy: 0.317 local terms energy: -135.887479 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -35.649 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: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -478.395604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.395604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.395604 (E_RNA) where: Base-Base interactions energy: -347.327 where: short stacking energy: -126.258 Base-Backbone interact. energy: 0.378 local terms energy: -131.447022 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -29.364 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: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -607.017399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.017399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.017399 (E_RNA) where: Base-Base interactions energy: -447.251 where: short stacking energy: -176.130 Base-Backbone interact. energy: -0.494 local terms energy: -159.834997 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -600.449162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.449162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.449162 (E_RNA) where: Base-Base interactions energy: -439.126 where: short stacking energy: -174.941 Base-Backbone interact. energy: -0.002 local terms energy: -161.320794 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -48.553 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: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -585.569936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.569936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.569936 (E_RNA) where: Base-Base interactions energy: -426.289 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.004 local terms energy: -159.276285 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -47.128 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: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -591.443525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.443525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.443525 (E_RNA) where: Base-Base interactions energy: -432.851 where: short stacking energy: -175.703 Base-Backbone interact. energy: 1.752 local terms energy: -161.097071 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -576.772178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.772178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772178 (E_RNA) where: Base-Base interactions energy: -423.336 where: short stacking energy: -166.299 Base-Backbone interact. energy: 0.786 local terms energy: -154.242937 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -547.129768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.129768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.129768 (E_RNA) where: Base-Base interactions energy: -418.304 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.330 local terms energy: -128.496022 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -46.013 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: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -536.165671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.165671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.165671 (E_RNA) where: Base-Base interactions energy: -399.403 where: short stacking energy: -149.779 Base-Backbone interact. energy: -0.898 local terms energy: -136.011959 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -514.526868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.526868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.526868 (E_RNA) where: Base-Base interactions energy: -379.115 where: short stacking energy: -144.451 Base-Backbone interact. energy: -0.937 local terms energy: -134.475497 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -36.869 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: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -528.850162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.850162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.850162 (E_RNA) where: Base-Base interactions energy: -393.711 where: short stacking energy: -148.466 Base-Backbone interact. energy: 0.008 local terms energy: -135.147219 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -42.023 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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -472.399364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.399364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.399364 (E_RNA) where: Base-Base interactions energy: -349.406 where: short stacking energy: -129.235 Base-Backbone interact. energy: -1.225 local terms energy: -121.768333 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -611.869635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.869635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.869635 (E_RNA) where: Base-Base interactions energy: -452.608 where: short stacking energy: -183.674 Base-Backbone interact. energy: -0.041 local terms energy: -159.220467 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -49.766 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: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -605.625462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.625462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.625462 (E_RNA) where: Base-Base interactions energy: -444.332 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.000 local terms energy: -161.292948 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -46.342 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: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -597.364514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.364514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364514 (E_RNA) where: Base-Base interactions energy: -442.833 where: short stacking energy: -173.916 Base-Backbone interact. energy: -0.001 local terms energy: -154.530835 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.035 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: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -586.913522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.913522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.913522 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.001 local terms energy: -161.600161 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -582.522279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.522279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.522279 (E_RNA) where: Base-Base interactions energy: -421.389 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.238 local terms energy: -161.326645 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -572.792880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.792880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.792880 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.091 local terms energy: -145.134048 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -543.074887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.074887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.074887 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.006 local terms energy: -134.596835 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -46.171 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: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -512.172418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.172418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.172418 (E_RNA) where: Base-Base interactions energy: -372.563 where: short stacking energy: -148.107 Base-Backbone interact. energy: -0.200 local terms energy: -139.409761 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -36.920 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: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -529.802015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.802015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.802015 (E_RNA) where: Base-Base interactions energy: -401.927 where: short stacking energy: -154.189 Base-Backbone interact. energy: -1.145 local terms energy: -126.771564 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -452.242773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.242773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.242773 (E_RNA) where: Base-Base interactions energy: -319.056 where: short stacking energy: -127.083 Base-Backbone interact. energy: -0.918 local terms energy: -132.269548 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -605.589322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.589322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.589322 (E_RNA) where: Base-Base interactions energy: -437.512 where: short stacking energy: -176.296 Base-Backbone interact. energy: -0.292 local terms energy: -167.785182 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -593.360739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.360739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.360739 (E_RNA) where: Base-Base interactions energy: -437.792 where: short stacking energy: -176.610 Base-Backbone interact. energy: -0.415 local terms energy: -155.464098 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -27.772 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: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -588.471076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.471076 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.604 local terms energy: -156.943427 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.764 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: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -584.297758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.297758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.297758 (E_RNA) where: Base-Base interactions energy: -433.066 where: short stacking energy: -176.343 Base-Backbone interact. energy: -0.019 local terms energy: -151.212425 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -21.214 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: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -575.767147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.767147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.767147 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.651 local terms energy: -157.378320 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -22.950 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: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -573.955821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.955821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.955821 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.016 local terms energy: -163.998119 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -45.871 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -555.040153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.040153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.040153 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.009 local terms energy: -137.878827 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -18.605 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: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -534.823707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.823707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.823707 (E_RNA) where: Base-Base interactions energy: -401.862 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.002 local terms energy: -133.005585 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -518.420835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.420835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.420835 (E_RNA) where: Base-Base interactions energy: -397.104 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.087 local terms energy: -121.230099 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -408.827186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.827186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.827186 (E_RNA) where: Base-Base interactions energy: -293.050 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.399 local terms energy: -115.378542 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -611.896390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.896390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.896390 (E_RNA) where: Base-Base interactions energy: -448.483 where: short stacking energy: -178.596 Base-Backbone interact. energy: -0.010 local terms energy: -163.813328 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -595.400167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.400167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.400167 (E_RNA) where: Base-Base interactions energy: -436.875 where: short stacking energy: -173.084 Base-Backbone interact. energy: -0.163 local terms energy: -158.362298 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -587.665943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.665943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.665943 (E_RNA) where: Base-Base interactions energy: -433.268 where: short stacking energy: -170.228 Base-Backbone interact. energy: -0.003 local terms energy: -154.833441 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -583.973635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.973635 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.481 local terms energy: -145.580856 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -44.969 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: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -576.338756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.338756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.338756 (E_RNA) where: Base-Base interactions energy: -417.896 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.007 local terms energy: -158.435959 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -47.164 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: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -568.584357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.584357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.584357 (E_RNA) where: Base-Base interactions energy: -411.404 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.377 local terms energy: -156.802669 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -47.175 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: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -550.206360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.206360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.206360 (E_RNA) where: Base-Base interactions energy: -406.322 where: short stacking energy: -164.685 Base-Backbone interact. energy: -1.228 local terms energy: -142.656568 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -45.858 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: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -537.852924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.852924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.852924 (E_RNA) where: Base-Base interactions energy: -394.025 where: short stacking energy: -151.143 Base-Backbone interact. energy: -0.452 local terms energy: -143.375672 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -25.141 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: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -497.425726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.425726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.425726 (E_RNA) where: Base-Base interactions energy: -371.186 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.661 local terms energy: -125.578500 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -36.785 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: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -400.881292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.881292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.881292 (E_RNA) where: Base-Base interactions energy: -298.706 where: short stacking energy: -128.227 Base-Backbone interact. energy: 2.135 local terms energy: -104.310582 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -24.095 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: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -613.981508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.981508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.981508 (E_RNA) where: Base-Base interactions energy: -447.435 where: short stacking energy: -180.883 Base-Backbone interact. energy: -0.007 local terms energy: -166.870595 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -24.938 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: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -600.840085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.840085 (E_RNA) where: Base-Base interactions energy: -442.189 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.001 local terms energy: -158.960048 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -589.893817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.893817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.893817 (E_RNA) where: Base-Base interactions energy: -432.433 where: short stacking energy: -175.715 Base-Backbone interact. energy: -0.001 local terms energy: -157.459049 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -20.385 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: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -589.156129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.156129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.156129 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.315 local terms energy: -151.559605 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -579.808241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.808241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.808241 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -166.037 Base-Backbone interact. energy: 0.529 local terms energy: -158.273073 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.382 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: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -560.518408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.518408 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.296 local terms energy: -138.389538 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -566.168367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.168367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.168367 (E_RNA) where: Base-Base interactions energy: -419.645 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.007 local terms energy: -146.515462 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -24.584 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -549.447004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.447004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.447004 (E_RNA) where: Base-Base interactions energy: -408.701 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.043 local terms energy: -140.702983 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -45.700 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: 473 Temperature: 1.300000 Total energy: -467.212615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.212615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.212615 (E_RNA) where: Base-Base interactions energy: -346.963 where: short stacking energy: -131.064 Base-Backbone interact. energy: 5.251 local terms energy: -125.500206 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -35.530 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: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -394.614391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.614391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.614391 (E_RNA) where: Base-Base interactions energy: -280.591 where: short stacking energy: -106.061 Base-Backbone interact. energy: -0.107 local terms energy: -114.107409 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -604.460753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.460753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.460753 (E_RNA) where: Base-Base interactions energy: -449.317 where: short stacking energy: -182.218 Base-Backbone interact. energy: -0.003 local terms energy: -155.316260 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -604.386331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.386331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.386331 (E_RNA) where: Base-Base interactions energy: -440.144 where: short stacking energy: -175.321 Base-Backbone interact. energy: -0.125 local terms energy: -164.214448 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -594.415265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.415265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.415265 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.001 local terms energy: -159.974173 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -46.670 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: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -572.920327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.920327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.920327 (E_RNA) where: Base-Base interactions energy: -417.938 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.636 local terms energy: -154.778587 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -572.954512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.954512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.954512 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.330 local terms energy: -147.610897 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -17.948 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: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -566.371074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.371074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.371074 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.280 local terms energy: -140.456756 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -560.533757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.533757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.533757 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.440 local terms energy: -144.014647 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -43.953 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: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -553.660339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.660339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.660339 (E_RNA) where: Base-Base interactions energy: -409.410 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.002 local terms energy: -145.342052 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -456.191932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.191932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.191932 (E_RNA) where: Base-Base interactions energy: -327.653 where: short stacking energy: -129.508 Base-Backbone interact. energy: -0.129 local terms energy: -128.409571 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -29.357 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: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -415.806710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.806710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.806710 (E_RNA) where: Base-Base interactions energy: -296.636 where: short stacking energy: -124.463 Base-Backbone interact. energy: -0.144 local terms energy: -119.026235 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -34.035 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: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -611.924598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.924598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.924598 (E_RNA) where: Base-Base interactions energy: -446.531 where: short stacking energy: -176.730 Base-Backbone interact. energy: -0.000 local terms energy: -165.393241 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -49.300 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: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -604.894117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.894117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894117 (E_RNA) where: Base-Base interactions energy: -437.374 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.000 local terms energy: -167.519968 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -48.795 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: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -593.260789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.260789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.260789 (E_RNA) where: Base-Base interactions energy: -435.433 where: short stacking energy: -174.291 Base-Backbone interact. energy: -0.104 local terms energy: -157.935252 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -588.668383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.668383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.668383 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.199 local terms energy: -162.570689 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -566.181730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.181730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.181730 (E_RNA) where: Base-Base interactions energy: -403.239 where: short stacking energy: -155.671 Base-Backbone interact. energy: -0.011 local terms energy: -162.932018 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -43.316 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: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -562.545017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.545017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.545017 (E_RNA) where: Base-Base interactions energy: -422.643 where: short stacking energy: -170.396 Base-Backbone interact. energy: 1.908 local terms energy: -141.809325 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -21.242 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -535.347249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.347249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.347249 (E_RNA) where: Base-Base interactions energy: -395.903 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.211 local terms energy: -141.281358 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -552.462477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.462477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.462477 (E_RNA) where: Base-Base interactions energy: -409.467 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.300 local terms energy: -143.416824 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.487 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: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -473.218928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.218928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.218928 (E_RNA) where: Base-Base interactions energy: -353.143 where: short stacking energy: -140.734 Base-Backbone interact. energy: -0.289 local terms energy: -119.787256 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -33.897 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -401.250571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.250571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.250571 (E_RNA) where: Base-Base interactions energy: -280.809 where: short stacking energy: -117.263 Base-Backbone interact. energy: 0.052 local terms energy: -120.493390 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -26.938 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: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -609.301416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.301416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.301416 (E_RNA) where: Base-Base interactions energy: -443.400 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.001 local terms energy: -165.900688 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -46.873 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: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -613.542632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.542632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.542632 (E_RNA) where: Base-Base interactions energy: -447.356 where: short stacking energy: -182.670 Base-Backbone interact. energy: -0.240 local terms energy: -165.946035 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -594.682103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.682103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.682103 (E_RNA) where: Base-Base interactions energy: -438.356 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.712 local terms energy: -156.804632 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -46.780 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: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -587.715922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.715922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715922 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.032 local terms energy: -155.122598 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -571.424794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.424794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.424794 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.018 local terms energy: -149.074141 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -21.150 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: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -566.040753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.040753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040753 (E_RNA) where: Base-Base interactions energy: -413.288 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.289 local terms energy: -152.462784 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.622 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: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -555.805193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.805193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.805193 (E_RNA) where: Base-Base interactions energy: -412.970 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.487 local terms energy: -142.348732 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -45.684 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: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -550.026392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.026392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.026392 (E_RNA) where: Base-Base interactions energy: -412.560 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.011 local terms energy: -137.455350 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -41.841 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: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -450.012557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.012557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.012557 (E_RNA) where: Base-Base interactions energy: -322.268 where: short stacking energy: -126.663 Base-Backbone interact. energy: -0.537 local terms energy: -129.175687 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -413.589499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.589499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.589499 (E_RNA) where: Base-Base interactions energy: -287.185 where: short stacking energy: -115.045 Base-Backbone interact. energy: 0.070 local terms energy: -126.473955 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -30.884 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: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -606.806521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.806521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.806521 (E_RNA) where: Base-Base interactions energy: -439.168 where: short stacking energy: -175.735 Base-Backbone interact. energy: -0.374 local terms energy: -167.264156 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -27.045 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: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -610.632720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.632720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.632720 (E_RNA) where: Base-Base interactions energy: -444.636 where: short stacking energy: -176.554 Base-Backbone interact. energy: -0.002 local terms energy: -167.319069 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -595.770055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.770055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.770055 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.000 local terms energy: -168.607897 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -573.683886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.683886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.683886 (E_RNA) where: Base-Base interactions energy: -425.334 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.453 local terms energy: -147.896000 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -40.914 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: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -573.843541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.843541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.843541 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.308 local terms energy: -162.257171 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -564.501114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.501114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.501114 (E_RNA) where: Base-Base interactions energy: -418.087 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.007 local terms energy: -146.406739 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -46.504 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: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -552.539730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.539730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539730 (E_RNA) where: Base-Base interactions energy: -401.632 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.298 local terms energy: -150.609938 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -552.166819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.166819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.166819 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.008 local terms energy: -146.987448 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -43.441 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: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -412.228482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.228482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.228482 (E_RNA) where: Base-Base interactions energy: -293.286 where: short stacking energy: -119.806 Base-Backbone interact. energy: -1.001 local terms energy: -117.941768 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -29.751 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: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -414.382028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.382028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.382028 (E_RNA) where: Base-Base interactions energy: -309.659 where: short stacking energy: -138.772 Base-Backbone interact. energy: 0.044 local terms energy: -104.766483 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -32.347 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: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -612.583425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.583425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.583425 (E_RNA) where: Base-Base interactions energy: -451.345 where: short stacking energy: -180.384 Base-Backbone interact. energy: -0.428 local terms energy: -160.810438 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -599.503833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.503833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.503833 (E_RNA) where: Base-Base interactions energy: -440.841 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.560 local terms energy: -158.149671 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -588.368871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.368871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.368871 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.247 local terms energy: -153.072057 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -581.100684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.100684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.100684 (E_RNA) where: Base-Base interactions energy: -418.935 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.001 local terms energy: -162.165082 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -23.047 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -579.789245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.789245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.789245 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.108 local terms energy: -162.168425 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -569.415988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.415988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.415988 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -165.843 Base-Backbone interact. energy: 0.640 local terms energy: -148.686444 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -18.816 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: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -563.494884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.494884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.494884 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.005 local terms energy: -144.870917 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -17.837 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -544.227301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.227301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.227301 (E_RNA) where: Base-Base interactions energy: -406.564 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.244 local terms energy: -137.419186 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -46.369 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: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -431.056741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.056741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.056741 (E_RNA) where: Base-Base interactions energy: -322.492 where: short stacking energy: -128.820 Base-Backbone interact. energy: -0.086 local terms energy: -108.478356 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -27.998 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: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -428.885321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.885321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.885321 (E_RNA) where: Base-Base interactions energy: -307.464 where: short stacking energy: -127.562 Base-Backbone interact. energy: -0.141 local terms energy: -121.280211 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -32.071 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: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -613.138212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.138212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.138212 (E_RNA) where: Base-Base interactions energy: -446.198 where: short stacking energy: -178.354 Base-Backbone interact. energy: -0.002 local terms energy: -166.938931 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.162 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: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -580.890591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.890591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.890591 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.699 local terms energy: -155.328363 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -589.286266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.286266 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.002 local terms energy: -157.437429 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -586.220541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.220541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.220541 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.412 local terms energy: -163.963364 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -574.295401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.295401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.295401 (E_RNA) where: Base-Base interactions energy: -423.776 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.416 local terms energy: -150.772350 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -569.317689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.317689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.317689 (E_RNA) where: Base-Base interactions energy: -416.387 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.006 local terms energy: -152.924546 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -561.306523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.306523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.306523 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.106 local terms energy: -142.182253 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -554.936838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.936838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.936838 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.269 local terms energy: -146.130165 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -428.222763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.222763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.222763 (E_RNA) where: Base-Base interactions energy: -304.657 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.164 local terms energy: -123.400998 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -30.057 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: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -410.295511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.295511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.295511 (E_RNA) where: Base-Base interactions energy: -291.655 where: short stacking energy: -117.186 Base-Backbone interact. energy: -0.019 local terms energy: -118.621053 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -32.823 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: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -594.732780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.732780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.732780 (E_RNA) where: Base-Base interactions energy: -440.445 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.075 local terms energy: -159.094905 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.882 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -599.462851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.462851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.462851 (E_RNA) where: Base-Base interactions energy: -445.339 where: short stacking energy: -174.550 Base-Backbone interact. energy: -0.006 local terms energy: -154.118693 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -47.426 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: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -596.959056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.959056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959056 (E_RNA) where: Base-Base interactions energy: -429.447 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.019 local terms energy: -167.493139 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -47.708 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: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -575.159591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.159591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.159591 (E_RNA) where: Base-Base interactions energy: -420.822 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.060 local terms energy: -154.277525 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -18.700 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: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -578.452447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.452447 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.002 local terms energy: -150.270033 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -50.344 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: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -550.969014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.969014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.969014 (E_RNA) where: Base-Base interactions energy: -409.381 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.012 local terms energy: -141.575479 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -21.282 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -555.516505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.516505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.516505 (E_RNA) where: Base-Base interactions energy: -412.585 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.340 local terms energy: -144.073986 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -14.454 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: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -533.484507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.484507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.484507 (E_RNA) where: Base-Base interactions energy: -394.393 where: short stacking energy: -154.071 Base-Backbone interact. energy: -0.009 local terms energy: -139.083305 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -15.957 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: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -428.852035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.852035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.852035 (E_RNA) where: Base-Base interactions energy: -303.367 where: short stacking energy: -119.449 Base-Backbone interact. energy: 1.095 local terms energy: -127.299069 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -413.571454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.571454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.571454 (E_RNA) where: Base-Base interactions energy: -307.621 where: short stacking energy: -125.312 Base-Backbone interact. energy: -0.692 local terms energy: -105.258285 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -603.141572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.141572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.141572 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.000 local terms energy: -161.284901 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -603.885681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.885681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.885681 (E_RNA) where: Base-Base interactions energy: -437.903 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.021 local terms energy: -165.961953 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -49.821 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: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -594.331250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.331250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.331250 (E_RNA) where: Base-Base interactions energy: -441.541 where: short stacking energy: -171.422 Base-Backbone interact. energy: -0.461 local terms energy: -152.329205 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -573.733925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.733925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.733925 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.075 local terms energy: -147.281092 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -46.891 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: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -566.641530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.641530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.641530 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.128 local terms energy: -146.208586 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -23.579 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: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -557.689696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.689696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.689696 (E_RNA) where: Base-Base interactions energy: -425.316 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.220 local terms energy: -132.386471 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -561.196064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.196064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.196064 (E_RNA) where: Base-Base interactions energy: -410.819 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.675 local terms energy: -149.702371 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -43.007 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: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -529.174232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.174232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.174232 (E_RNA) where: Base-Base interactions energy: -399.984 where: short stacking energy: -157.072 Base-Backbone interact. energy: 0.294 local terms energy: -129.483903 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -13.694 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -421.053323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.053323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.053323 (E_RNA) where: Base-Base interactions energy: -305.458 where: short stacking energy: -125.606 Base-Backbone interact. energy: -0.305 local terms energy: -115.291205 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -427.848616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.848616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.848616 (E_RNA) where: Base-Base interactions energy: -299.397 where: short stacking energy: -129.879 Base-Backbone interact. energy: -0.558 local terms energy: -127.893840 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -604.100523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.100523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.100523 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.542 local terms energy: -166.640931 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -45.922 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: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -600.962703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.962703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.962703 (E_RNA) where: Base-Base interactions energy: -445.272 where: short stacking energy: -175.351 Base-Backbone interact. energy: -0.015 local terms energy: -155.675306 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.902 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: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -581.546892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.546892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.546892 (E_RNA) where: Base-Base interactions energy: -430.345 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.244 local terms energy: -150.958453 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -45.430 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: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -577.409766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.409766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409766 (E_RNA) where: Base-Base interactions energy: -426.106 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.003 local terms energy: -151.300103 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -577.737998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.737998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.737998 (E_RNA) where: Base-Base interactions energy: -421.996 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.167 local terms energy: -155.575165 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -562.591928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.591928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.591928 (E_RNA) where: Base-Base interactions energy: -418.100 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.147 local terms energy: -144.344920 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -43.290 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: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -559.361455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.361455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.361455 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.142 local terms energy: -144.584135 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -541.778250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.778250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.778250 (E_RNA) where: Base-Base interactions energy: -415.237 where: short stacking energy: -160.613 Base-Backbone interact. energy: 0.899 local terms energy: -127.496888 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -18.394 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: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -430.469639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.469639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.469639 (E_RNA) where: Base-Base interactions energy: -312.672 where: short stacking energy: -131.083 Base-Backbone interact. energy: -0.562 local terms energy: -117.235035 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -33.559 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: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -414.398186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.398186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.398186 (E_RNA) where: Base-Base interactions energy: -304.008 where: short stacking energy: -117.728 Base-Backbone interact. energy: -0.718 local terms energy: -109.672335 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -25.725 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: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -604.254867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.254867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.254867 (E_RNA) where: Base-Base interactions energy: -440.781 where: short stacking energy: -174.814 Base-Backbone interact. energy: -0.002 local terms energy: -163.701772 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -24.381 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: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -592.254732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.254732 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -173.667 Base-Backbone interact. energy: 0.283 local terms energy: -157.244858 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -600.117729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.117729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.117729 (E_RNA) where: Base-Base interactions energy: -433.531 where: short stacking energy: -176.447 Base-Backbone interact. energy: -0.043 local terms energy: -166.544186 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -26.890 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: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -591.163375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.163375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.163375 (E_RNA) where: Base-Base interactions energy: -439.263 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.001 local terms energy: -151.899176 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -565.874214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.874214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874214 (E_RNA) where: Base-Base interactions energy: -416.681 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.088 local terms energy: -149.105245 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -560.619298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.619298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.619298 (E_RNA) where: Base-Base interactions energy: -409.090 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.441 local terms energy: -151.088988 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -560.192304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.192304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.192304 (E_RNA) where: Base-Base interactions energy: -399.198 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.002 local terms energy: -161.234438 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -558.921880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.921880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.921880 (E_RNA) where: Base-Base interactions energy: -400.096 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.138 local terms energy: -160.017514 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.524 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: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -410.737401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.737401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.737401 (E_RNA) where: Base-Base interactions energy: -298.363 where: short stacking energy: -120.179 Base-Backbone interact. energy: -0.115 local terms energy: -112.258720 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -30.211 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -419.255992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.255992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.255992 (E_RNA) where: Base-Base interactions energy: -299.181 where: short stacking energy: -126.267 Base-Backbone interact. energy: -0.050 local terms energy: -120.024168 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -32.246 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: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -602.831243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.831243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.831243 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.299 local terms energy: -162.413354 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -595.734109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.734109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.734109 (E_RNA) where: Base-Base interactions energy: -439.534 where: short stacking energy: -177.112 Base-Backbone interact. energy: -0.001 local terms energy: -157.275165 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -22.696 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: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -584.445798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.445798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.445798 (E_RNA) where: Base-Base interactions energy: -427.033 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.002 local terms energy: -157.524614 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -23.384 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: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -584.523993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.523993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523993 (E_RNA) where: Base-Base interactions energy: -426.121 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.960 local terms energy: -157.443319 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -564.332223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.332223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.332223 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.011 local terms energy: -158.488681 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.836 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: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -562.379094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.379094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.379094 (E_RNA) where: Base-Base interactions energy: -412.910 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.216 local terms energy: -149.252797 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -25.754 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: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -547.832056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.832056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.832056 (E_RNA) where: Base-Base interactions energy: -406.147 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.713 local terms energy: -140.972287 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -19.498 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: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -546.015386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.015386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.015386 (E_RNA) where: Base-Base interactions energy: -404.827 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.788 local terms energy: -140.400206 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -44.885 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: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -406.880515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.880515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.880515 (E_RNA) where: Base-Base interactions energy: -293.815 where: short stacking energy: -119.928 Base-Backbone interact. energy: -0.513 local terms energy: -112.551925 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -26.969 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: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -406.166155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.166155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.166155 (E_RNA) where: Base-Base interactions energy: -278.566 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.109 local terms energy: -127.491437 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -611.636183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.636183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.636183 (E_RNA) where: Base-Base interactions energy: -446.885 where: short stacking energy: -180.190 Base-Backbone interact. energy: -0.041 local terms energy: -164.710108 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.834 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: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -595.816269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.816269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.816269 (E_RNA) where: Base-Base interactions energy: -437.308 where: short stacking energy: -178.353 Base-Backbone interact. energy: -0.041 local terms energy: -158.467179 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -51.011 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: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -604.936564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.936564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.936564 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.002 local terms energy: -160.746146 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -49.309 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: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -584.929041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.929041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.929041 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.353 local terms energy: -153.935557 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -568.841133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.841133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.841133 (E_RNA) where: Base-Base interactions energy: -416.727 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.005 local terms energy: -152.108994 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -45.382 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: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -565.768448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.768448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.768448 (E_RNA) where: Base-Base interactions energy: -421.220 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.167 local terms energy: -144.400380 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -562.056591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.056591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.056591 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.043 local terms energy: -136.401298 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -16.455 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: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -546.005994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.005994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.005994 (E_RNA) where: Base-Base interactions energy: -408.216 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.018 local terms energy: -137.772073 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -45.749 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: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -415.883776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.883776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.883776 (E_RNA) where: Base-Base interactions energy: -301.864 where: short stacking energy: -129.689 Base-Backbone interact. energy: -0.615 local terms energy: -113.404779 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -32.650 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: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -387.835059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.835059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.835059 (E_RNA) where: Base-Base interactions energy: -269.007 where: short stacking energy: -108.813 Base-Backbone interact. energy: 0.165 local terms energy: -119.304990 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -619.427940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.427940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.427940 (E_RNA) where: Base-Base interactions energy: -443.653 where: short stacking energy: -174.038 Base-Backbone interact. energy: -0.001 local terms energy: -175.774261 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -597.052574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.052574 (E_RNA) where: Base-Base interactions energy: -431.963 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.124 local terms energy: -164.965486 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -26.069 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: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -588.421906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.421906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.421906 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.451 local terms energy: -158.403623 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -25.989 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: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -593.185633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.185633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.185633 (E_RNA) where: Base-Base interactions energy: -444.625 where: short stacking energy: -175.114 Base-Backbone interact. energy: -0.006 local terms energy: -148.553876 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -51.449 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: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -580.778951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.778951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.778951 (E_RNA) where: Base-Base interactions energy: -429.494 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.326 local terms energy: -150.959046 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -564.659816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.659816 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.001 local terms energy: -149.603869 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -568.403136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403136 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -166.461 Base-Backbone interact. energy: 1.749 local terms energy: -143.439444 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -44.534 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: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -546.238100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.238100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.238100 (E_RNA) where: Base-Base interactions energy: -406.477 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.010 local terms energy: -140.336260 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -406.984574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.984574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.984574 (E_RNA) where: Base-Base interactions energy: -287.056 where: short stacking energy: -119.352 Base-Backbone interact. energy: 0.955 local terms energy: -120.883827 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -405.378007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.378007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.378007 (E_RNA) where: Base-Base interactions energy: -297.740 where: short stacking energy: -126.913 Base-Backbone interact. energy: -0.504 local terms energy: -107.133827 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -30.106 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: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -595.070867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.070867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.070867 (E_RNA) where: Base-Base interactions energy: -433.149 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.160 local terms energy: -161.762593 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -25.839 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -591.946831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.946831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.946831 (E_RNA) where: Base-Base interactions energy: -431.942 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.820 local terms energy: -159.184262 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -587.086529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.086529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.086529 (E_RNA) where: Base-Base interactions energy: -429.230 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.364 local terms energy: -157.493130 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -574.787611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.787611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.787611 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.331 local terms energy: -152.389120 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -23.838 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: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -575.972420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.972420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.972420 (E_RNA) where: Base-Base interactions energy: -422.877 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.007 local terms energy: -153.088264 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -46.556 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: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -566.974383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974383 (E_RNA) where: Base-Base interactions energy: -424.880 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.010 local terms energy: -142.084218 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -550.039067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.039067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.039067 (E_RNA) where: Base-Base interactions energy: -406.558 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.008 local terms energy: -143.472781 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -44.372 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: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -547.873870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.873870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.873870 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.040 local terms energy: -125.360481 where: bonds (distance) C4'-P energy: -9.520 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -21.811 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: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -414.154295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.154295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.154295 (E_RNA) where: Base-Base interactions energy: -296.585 where: short stacking energy: -125.807 Base-Backbone interact. energy: -0.261 local terms energy: -117.555000 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -392.917965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.917965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.917965 (E_RNA) where: Base-Base interactions energy: -292.884 where: short stacking energy: -114.932 Base-Backbone interact. energy: -0.209 local terms energy: -99.825496 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -20.419 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: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -605.435065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.435065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.435065 (E_RNA) where: Base-Base interactions energy: -438.659 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.199 local terms energy: -167.357217 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -570.039281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.039281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.039281 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.565 local terms energy: -145.217842 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.183 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -592.121550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.121550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121550 (E_RNA) where: Base-Base interactions energy: -431.660 where: short stacking energy: -174.162 Base-Backbone interact. energy: -0.044 local terms energy: -160.417593 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.706 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: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -584.240307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.240307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.240307 (E_RNA) where: Base-Base interactions energy: -427.334 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.279 local terms energy: -156.627118 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -580.368249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.368249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.368249 (E_RNA) where: Base-Base interactions energy: -430.128 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.039 local terms energy: -150.201523 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -564.586180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.586180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.586180 (E_RNA) where: Base-Base interactions energy: -428.565 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.004 local terms energy: -136.542414 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -564.437141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437141 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.243 local terms energy: -148.895651 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -21.001 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: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -552.774094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.774094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.774094 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -160.049 Base-Backbone interact. energy: 0.472 local terms energy: -145.108186 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -45.307 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: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -420.604692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.604692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.604692 (E_RNA) where: Base-Base interactions energy: -300.082 where: short stacking energy: -124.571 Base-Backbone interact. energy: -0.199 local terms energy: -121.730011 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -429.149760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.149760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.149760 (E_RNA) where: Base-Base interactions energy: -305.567 where: short stacking energy: -124.684 Base-Backbone interact. energy: -0.093 local terms energy: -123.489847 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -609.919787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.919787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.919787 (E_RNA) where: Base-Base interactions energy: -448.713 where: short stacking energy: -179.599 Base-Backbone interact. energy: -0.004 local terms energy: -161.509329 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -599.909365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.909365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.909365 (E_RNA) where: Base-Base interactions energy: -443.282 where: short stacking energy: -175.210 Base-Backbone interact. energy: -0.077 local terms energy: -156.549684 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -577.505460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.505460 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.190 local terms energy: -147.631010 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -583.323453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.323453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.323453 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.004 local terms energy: -156.060045 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -566.136178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.136178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.136178 (E_RNA) where: Base-Base interactions energy: -420.752 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.180 local terms energy: -145.204425 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -44.521 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: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -577.294335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.294335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.294335 (E_RNA) where: Base-Base interactions energy: -425.387 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.057 local terms energy: -151.849863 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -20.632 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: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -566.679637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.679637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.679637 (E_RNA) where: Base-Base interactions energy: -416.650 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.247 local terms energy: -149.782124 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -548.866415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.866415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.866415 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.256 local terms energy: -140.922094 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -45.195 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: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -407.057812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.057812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.057812 (E_RNA) where: Base-Base interactions energy: -284.237 where: short stacking energy: -123.525 Base-Backbone interact. energy: -0.493 local terms energy: -122.327446 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -29.482 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: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -415.381909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.381909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.381909 (E_RNA) where: Base-Base interactions energy: -296.830 where: short stacking energy: -118.002 Base-Backbone interact. energy: 1.488 local terms energy: -120.039653 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -615.447025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.447025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.447025 (E_RNA) where: Base-Base interactions energy: -447.193 where: short stacking energy: -175.697 Base-Backbone interact. energy: -0.167 local terms energy: -168.086711 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -595.421273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.421273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.421273 (E_RNA) where: Base-Base interactions energy: -432.794 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.178 local terms energy: -162.449229 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -21.591 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -594.911163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.911163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.911163 (E_RNA) where: Base-Base interactions energy: -438.813 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.280 local terms energy: -155.817402 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -19.552 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: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -562.565641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.565641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.565641 (E_RNA) where: Base-Base interactions energy: -418.676 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.385 local terms energy: -143.504656 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -20.916 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -570.837178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.837178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837178 (E_RNA) where: Base-Base interactions energy: -423.182 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.016 local terms energy: -147.639164 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -45.735 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: 490 Temperature: 1.150000 Total energy: -565.353760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.353760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.353760 (E_RNA) where: Base-Base interactions energy: -419.041 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.002 local terms energy: -147.342727 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -46.059 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: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -560.815971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.815971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.815971 (E_RNA) where: Base-Base interactions energy: -411.232 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.491 local terms energy: -149.093544 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.532 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: 490 Temperature: 1.250000 Total energy: -548.015272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.015272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.015272 (E_RNA) where: Base-Base interactions energy: -409.068 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.128 local terms energy: -138.819543 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -42.736 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: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -438.379214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.379214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.379214 (E_RNA) where: Base-Base interactions energy: -315.936 where: short stacking energy: -133.261 Base-Backbone interact. energy: 0.326 local terms energy: -122.768876 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -33.955 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: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -400.821591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.821591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.821591 (E_RNA) where: Base-Base interactions energy: -274.486 where: short stacking energy: -108.414 Base-Backbone interact. energy: -0.370 local terms energy: -125.965911 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -21.230 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: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -602.547552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.547552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.547552 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -180.195 Base-Backbone interact. energy: -0.081 local terms energy: -165.327744 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -602.967020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.967020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.967020 (E_RNA) where: Base-Base interactions energy: -439.338 where: short stacking energy: -175.490 Base-Backbone interact. energy: -0.000 local terms energy: -164.761034 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -594.656868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.656868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.656868 (E_RNA) where: Base-Base interactions energy: -437.432 where: short stacking energy: -174.445 Base-Backbone interact. energy: -0.011 local terms energy: -157.221450 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -581.312395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.312395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.312395 (E_RNA) where: Base-Base interactions energy: -421.609 where: short stacking energy: -173.797 Base-Backbone interact. energy: -0.651 local terms energy: -159.053048 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -554.403717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.403717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.403717 (E_RNA) where: Base-Base interactions energy: -414.431 where: short stacking energy: -164.297 Base-Backbone interact. energy: -1.521 local terms energy: -143.698266 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -560.601314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.601314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.601314 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.108 local terms energy: -152.332931 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -554.117969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.117969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.117969 (E_RNA) where: Base-Base interactions energy: -409.728 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.002 local terms energy: -144.601584 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -537.787536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.787536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.787536 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.241 local terms energy: -139.611480 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -40.709 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: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -432.708079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.708079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.708079 (E_RNA) where: Base-Base interactions energy: -314.176 where: short stacking energy: -122.774 Base-Backbone interact. energy: 0.232 local terms energy: -118.763989 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -35.385 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: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -402.454132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.454132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.454132 (E_RNA) where: Base-Base interactions energy: -298.304 where: short stacking energy: -129.827 Base-Backbone interact. energy: -0.323 local terms energy: -103.827240 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -612.400883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.400883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.400883 (E_RNA) where: Base-Base interactions energy: -442.238 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.043 local terms energy: -170.120262 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -610.025953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.025953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.025953 (E_RNA) where: Base-Base interactions energy: -442.046 where: short stacking energy: -176.586 Base-Backbone interact. energy: -0.528 local terms energy: -169.756658 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -586.497554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.497554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.497554 (E_RNA) where: Base-Base interactions energy: -421.248 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.436 local terms energy: -164.814059 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -48.609 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: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -587.121002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.121002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.121002 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.471 local terms energy: -158.639375 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -563.994868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.994868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994868 (E_RNA) where: Base-Base interactions energy: -414.189 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.074 local terms energy: -149.731745 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -42.738 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: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -549.146852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.146852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.146852 (E_RNA) where: Base-Base interactions energy: -409.166 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.050 local terms energy: -141.013082 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -545.450907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.450907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.450907 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.252 local terms energy: -136.599699 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -548.905755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.905755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.905755 (E_RNA) where: Base-Base interactions energy: -411.017 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.280 local terms energy: -137.609112 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -14.886 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: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -412.609207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.609207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.609207 (E_RNA) where: Base-Base interactions energy: -289.380 where: short stacking energy: -113.190 Base-Backbone interact. energy: -0.477 local terms energy: -122.752311 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -24.935 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: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -406.539213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.539213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.539213 (E_RNA) where: Base-Base interactions energy: -284.283 where: short stacking energy: -122.739 Base-Backbone interact. energy: -0.315 local terms energy: -121.940940 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -26.453 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: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -608.272703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.272703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.272703 (E_RNA) where: Base-Base interactions energy: -442.037 where: short stacking energy: -181.101 Base-Backbone interact. energy: -0.281 local terms energy: -166.423001 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -594.336524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.336524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336524 (E_RNA) where: Base-Base interactions energy: -440.323 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.049 local terms energy: -153.965161 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -20.754 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -588.684216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.684216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.684216 (E_RNA) where: Base-Base interactions energy: -433.206 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.015 local terms energy: -156.848971 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -571.558850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.558850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.558850 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.408 local terms energy: -147.284851 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -581.697490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.697490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.697490 (E_RNA) where: Base-Base interactions energy: -425.346 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.401 local terms energy: -160.117947 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -557.916907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.916907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.916907 (E_RNA) where: Base-Base interactions energy: -404.751 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.003 local terms energy: -154.352023 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -560.965313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.965313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.965313 (E_RNA) where: Base-Base interactions energy: -416.125 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.315 local terms energy: -144.524919 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -49.580 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: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -557.919042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.919042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.919042 (E_RNA) where: Base-Base interactions energy: -417.276 where: short stacking energy: -164.996 Base-Backbone interact. energy: 1.394 local terms energy: -142.037693 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.532 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: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -407.720081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.720081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.720081 (E_RNA) where: Base-Base interactions energy: -282.814 where: short stacking energy: -118.529 Base-Backbone interact. energy: -0.343 local terms energy: -124.563714 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -26.641 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: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -389.962441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.962441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.962441 (E_RNA) where: Base-Base interactions energy: -274.605 where: short stacking energy: -110.436 Base-Backbone interact. energy: -0.274 local terms energy: -115.254357 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -601.611963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.611963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.611963 (E_RNA) where: Base-Base interactions energy: -445.120 where: short stacking energy: -174.736 Base-Backbone interact. energy: -0.120 local terms energy: -156.372484 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -593.481806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.481806 (E_RNA) where: Base-Base interactions energy: -430.176 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.000 local terms energy: -163.616588 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -597.744628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.744628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.744628 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.047 local terms energy: -160.568007 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -26.353 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: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -571.151586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.151586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.151586 (E_RNA) where: Base-Base interactions energy: -420.051 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.295 local terms energy: -150.806050 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -569.792798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.792798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.792798 (E_RNA) where: Base-Base interactions energy: -414.625 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.011 local terms energy: -155.156434 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -563.935130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.935130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.935130 (E_RNA) where: Base-Base interactions energy: -413.579 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.017 local terms energy: -152.031421 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -572.194976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.194976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.194976 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.163 local terms energy: -156.012013 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -26.336 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -553.645303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.645303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.645303 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -161.731 Base-Backbone interact. energy: 0.297 local terms energy: -133.416264 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -427.567131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.567131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.567131 (E_RNA) where: Base-Base interactions energy: -303.714 where: short stacking energy: -130.028 Base-Backbone interact. energy: -0.389 local terms energy: -123.463996 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -31.756 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: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -410.384534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.384534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.384534 (E_RNA) where: Base-Base interactions energy: -298.501 where: short stacking energy: -128.263 Base-Backbone interact. energy: 0.601 local terms energy: -112.484569 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -15.762 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: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -592.269330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.269330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.269330 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -173.767 Base-Backbone interact. energy: -0.158 local terms energy: -153.605516 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -598.804825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.804825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.804825 (E_RNA) where: Base-Base interactions energy: -437.798 where: short stacking energy: -175.887 Base-Backbone interact. energy: -0.042 local terms energy: -160.965254 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -20.045 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: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -601.548732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.548732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.548732 (E_RNA) where: Base-Base interactions energy: -439.387 where: short stacking energy: -175.068 Base-Backbone interact. energy: -0.281 local terms energy: -162.103977 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -590.976892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.976892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.976892 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -173.351 Base-Backbone interact. energy: -0.315 local terms energy: -156.628159 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -23.804 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: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -576.680182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.680182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.680182 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -164.544 Base-Backbone interact. energy: 0.896 local terms energy: -154.343345 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -564.152908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.152908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.152908 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.040 local terms energy: -148.412822 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -48.105 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: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -570.938156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.938156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.938156 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.122 local terms energy: -145.444861 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -47.367 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: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -551.587779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.587779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.587779 (E_RNA) where: Base-Base interactions energy: -408.766 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.698 local terms energy: -142.587239 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -441.988412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.988412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.988412 (E_RNA) where: Base-Base interactions energy: -316.252 where: short stacking energy: -133.429 Base-Backbone interact. energy: -0.324 local terms energy: -125.412588 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -32.233 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: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -397.000477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.000477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.000477 (E_RNA) where: Base-Base interactions energy: -295.004 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.247 local terms energy: -101.748581 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -29.511 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: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -607.140097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.140097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.140097 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -179.579 Base-Backbone interact. energy: -0.287 local terms energy: -164.510943 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.607 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: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -593.212271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.212271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.212271 (E_RNA) where: Base-Base interactions energy: -431.803 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.199 local terms energy: -161.210399 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -591.068038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.068038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.068038 (E_RNA) where: Base-Base interactions energy: -424.496 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.253 local terms energy: -166.318634 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -45.897 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: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -577.754958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.754958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.754958 (E_RNA) where: Base-Base interactions energy: -421.556 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.587 local terms energy: -155.612591 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -567.250817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.250817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.250817 (E_RNA) where: Base-Base interactions energy: -425.648 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.289 local terms energy: -141.694389 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -553.254772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.254772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.254772 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.294 local terms energy: -143.462963 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -556.862587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.862587 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.001 local terms energy: -138.293120 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -543.424444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.424444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.424444 (E_RNA) where: Base-Base interactions energy: -407.009 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.002 local terms energy: -136.413297 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -46.163 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: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -426.886953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.886953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.886953 (E_RNA) where: Base-Base interactions energy: -298.212 where: short stacking energy: -123.130 Base-Backbone interact. energy: -0.636 local terms energy: -128.038456 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -25.660 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: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -412.211733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.211733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.211733 (E_RNA) where: Base-Base interactions energy: -298.980 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.152 local terms energy: -113.356558 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -603.337495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.337495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.337495 (E_RNA) where: Base-Base interactions energy: -439.841 where: short stacking energy: -176.719 Base-Backbone interact. energy: -0.002 local terms energy: -164.296017 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -604.181904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.181904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.181904 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.576 local terms energy: -164.970765 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -47.827 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: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -592.175790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.175790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.175790 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.083 local terms energy: -151.740229 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -25.185 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -584.878603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.878603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878603 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -175.526 Base-Backbone interact. energy: -0.005 local terms energy: -154.889406 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -47.556 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: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -588.857553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.857553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.857553 (E_RNA) where: Base-Base interactions energy: -427.186 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.486 local terms energy: -161.185367 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -557.450557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.450557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.450557 (E_RNA) where: Base-Base interactions energy: -413.964 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.011 local terms energy: -145.779374 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -22.394 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: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -545.668497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.668497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.668497 (E_RNA) where: Base-Base interactions energy: -407.157 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.148 local terms energy: -139.041828 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -554.337673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.337673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.337673 (E_RNA) where: Base-Base interactions energy: -404.234 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.717 local terms energy: -149.386604 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -414.129374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.129374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.129374 (E_RNA) where: Base-Base interactions energy: -288.094 where: short stacking energy: -119.171 Base-Backbone interact. energy: -0.833 local terms energy: -125.201802 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -27.097 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: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -413.994914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.994914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.994914 (E_RNA) where: Base-Base interactions energy: -290.090 where: short stacking energy: -113.172 Base-Backbone interact. energy: 0.987 local terms energy: -125.144594 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -597.545367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.545367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.545367 (E_RNA) where: Base-Base interactions energy: -444.357 where: short stacking energy: -176.827 Base-Backbone interact. energy: -0.010 local terms energy: -153.177887 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -605.870330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.870330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.870330 (E_RNA) where: Base-Base interactions energy: -444.029 where: short stacking energy: -175.701 Base-Backbone interact. energy: -0.290 local terms energy: -162.029711 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -595.140960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.140960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.140960 (E_RNA) where: Base-Base interactions energy: -437.798 where: short stacking energy: -176.379 Base-Backbone interact. energy: -0.061 local terms energy: -157.281633 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -21.339 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: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -571.860965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.860965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.860965 (E_RNA) where: Base-Base interactions energy: -419.619 where: short stacking energy: -164.193 Base-Backbone interact. energy: 0.375 local terms energy: -152.617500 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -24.730 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: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -587.590316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.590316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.590316 (E_RNA) where: Base-Base interactions energy: -433.189 where: short stacking energy: -172.770 Base-Backbone interact. energy: -0.123 local terms energy: -155.418622 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -27.064 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: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -569.289807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.289807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.289807 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.280 local terms energy: -140.772916 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -45.503 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: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -550.433448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.433448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.433448 (E_RNA) where: Base-Base interactions energy: -402.922 where: short stacking energy: -148.654 Base-Backbone interact. energy: -0.407 local terms energy: -148.291501 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -537.057322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.057322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.057322 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.301 local terms energy: -141.976191 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -440.252016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.252016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.252016 (E_RNA) where: Base-Base interactions energy: -321.644 where: short stacking energy: -131.218 Base-Backbone interact. energy: -0.059 local terms energy: -118.548343 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -34.971 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: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -418.495619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.495619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.495619 (E_RNA) where: Base-Base interactions energy: -299.075 where: short stacking energy: -126.563 Base-Backbone interact. energy: -0.569 local terms energy: -118.851111 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -602.221496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.221496 (E_RNA) where: Base-Base interactions energy: -440.446 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.582 local terms energy: -161.193976 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -591.552591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.552591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.552591 (E_RNA) where: Base-Base interactions energy: -437.909 where: short stacking energy: -175.211 Base-Backbone interact. energy: -0.004 local terms energy: -153.639351 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -47.599 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: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -594.707058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.707058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.707058 (E_RNA) where: Base-Base interactions energy: -444.543 where: short stacking energy: -177.553 Base-Backbone interact. energy: -0.568 local terms energy: -149.596481 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -47.332 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: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -585.411091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.411091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.411091 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.008 local terms energy: -152.046713 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -17.328 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: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -579.621199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.621199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.621199 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.001 local terms energy: -160.204405 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -26.078 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: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -557.892929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.892929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.892929 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.520 local terms energy: -143.512471 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -573.745668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.745668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.745668 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.001 local terms energy: -150.688652 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -46.370 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: 499 Temperature: 1.250000 Total energy: -541.411642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.411642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.411642 (E_RNA) where: Base-Base interactions energy: -402.226 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.011 local terms energy: -139.174215 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -39.718 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: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -429.936312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.936312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.936312 (E_RNA) where: Base-Base interactions energy: -319.055 where: short stacking energy: -134.579 Base-Backbone interact. energy: 1.334 local terms energy: -112.215820 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -29.823 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: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -395.335396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.335396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.335396 (E_RNA) where: Base-Base interactions energy: -280.578 where: short stacking energy: -115.570 Base-Backbone interact. energy: -0.586 local terms energy: -114.170789 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -27.798 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: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -602.998469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.998469 (E_RNA) where: Base-Base interactions energy: -447.705 where: short stacking energy: -176.277 Base-Backbone interact. energy: -0.007 local terms energy: -155.286857 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -45.039 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: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -593.718394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.718394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718394 (E_RNA) where: Base-Base interactions energy: -441.919 where: short stacking energy: -175.835 Base-Backbone interact. energy: -0.129 local terms energy: -151.670050 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -595.252433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.252433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.252433 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -174.696 Base-Backbone interact. energy: -0.003 local terms energy: -155.867577 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -47.565 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: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -574.546083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.546083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.546083 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.327 local terms energy: -150.704731 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -25.268 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: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -576.903406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.903406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.903406 (E_RNA) where: Base-Base interactions energy: -425.785 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.294 local terms energy: -150.824505 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -571.117527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.117527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.117527 (E_RNA) where: Base-Base interactions energy: -432.830 where: short stacking energy: -168.191 Base-Backbone interact. energy: 1.510 local terms energy: -140.280780 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -566.069665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.069665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.069665 (E_RNA) where: Base-Base interactions energy: -422.638 where: short stacking energy: -170.174 Base-Backbone interact. energy: 0.416 local terms energy: -143.848085 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -45.422 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: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -554.081664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.081664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.081664 (E_RNA) where: Base-Base interactions energy: -406.776 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.065 local terms energy: -147.240831 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -25.149 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: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -415.992824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.992824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.992824 (E_RNA) where: Base-Base interactions energy: -299.418 where: short stacking energy: -122.718 Base-Backbone interact. energy: -0.293 local terms energy: -116.282056 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -403.412189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.412189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.412189 (E_RNA) where: Base-Base interactions energy: -301.228 where: short stacking energy: -123.011 Base-Backbone interact. energy: -0.020 local terms energy: -102.165027 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/siRNA_1_PROK2-2fc888bb_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE